ALBERT — All Library Books, journals and Electronic Records Telegrafenberg

1

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Molecular vibrational spectroscopy characterization of epoxy graphene oxide from density functional calculations (2012)

Liu, Bo ; Sun, Hongjuan ; Peng, Tongjiang ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1429-1434. Published 2012 Dec 09. doi: 10.1007/s00894-012-1701-z.

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Publication Date: 2012-12-09

Print ISSN: 1610-2940

Electronic ISSN: 0948-5023

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2

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Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials (2012)

Xu, Peijun ; Shen, Hujun ; Yang, Lu ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 551-558. Published 2012 Sep 09. doi: 10.1007/s00894-012-1562-5.

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3

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Periodic density functional theory study of the high-pressure behavior of energetic crystalline 1,4-dinitrofurazano[3, 4-b]piperazine (2012)

Wang, Wentao ; Zhu, Weihua ; Li, Jinshan ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(1): 305-314. Published 2012 Aug 14. doi: 10.1007/s00894-012-1547-4.

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Publication Date: 2012-08-14

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4

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Molecular modeling and active site analysis of SdiA homolog, a putative quorum sensor for Salmonella typhimurium pathogenecity reveals specific binding patterns of AHL transcriptional regulators (2012)

Gnanendra, Shanmugam ; Anusuya, Shanmugam ; Natarajan, Jeyakumar

Springer

In: Journal of Molecular Modeling. 2012; 18(10): 4709-4719. Published 2012 Jun 02. doi: 10.1007/s00894-012-1469-1.

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Publication Date: 2012-06-02

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5

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Arsenic interactions with a fullerene-like BN cage in the vacuum and aqueous phase (2012)

Beheshtian, Javad ; Peyghan, Ali Ahmadi ; Bagheri, Zargham

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 833-837. Published 2012 Oct 13. doi: 10.1007/s00894-012-1626-6.

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Publication Date: 2012-10-13

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6

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Drug permeability prediction using PMF method (2012)

Meng, Fancui ; Xu, Weiren

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 991-997. Published 2012 Oct 27. doi: 10.1007/s00894-012-1655-1.

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Publication Date: 2012-10-27

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7

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Interaction between alkaline earth cations and oxo ligands: a DFT study of the affinity of Mg2+ for carbonyl ligands (2012)

Moreira da Costa, Leonardo ; Stoyanov, Stanislav R. ; Walkimar de M. Carneiro, José

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4389-4396. Published 2012 May 16. doi: 10.1007/s00894-012-1448-6.

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Publication Date: 2012-05-16

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8

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The role of glycine residues at the C-terminal peptide segment in antinociceptive activity: a molecular dynamics simulation (2012)

Zhao, Yong-Shan ; Zhang, Rong ; Xu, Yang ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1295-1299. Published 2012 Nov 24. doi: 10.1007/s00894-012-1666-y.

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Publication Date: 2012-11-24

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9

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Density functional calculations for a high energy density compound of formula C6H6−n (NO2) n (2012)

Chi, Wei-Jie ; Li, Lu-Lin ; Li, Bu-Tong ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(8): 3695-3704. Published 2012 Mar 01. doi: 10.1007/s00894-012-1367-6.

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Publication Date: 2012-03-01

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10

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Induced chirality in fisetin upon binding to serum albumin: experimental circular dichroism and TDDFT calculations (2012)

Matei, Iulia ; Ionescu, Sorana ; Hillebrand, Mihaela

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4381-4387. Published 2012 May 15. doi: 10.1007/s00894-012-1444-x.

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Publication Date: 2012-05-15

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11

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Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells (2012)

Zhang, Cai-Rong ; Liu, Li ; Zhe, Jian-Wu ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(4): 1553-1563. Published 2012 Dec 28. doi: 10.1007/s00894-012-1723-6.

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Publication Date: 2012-12-28

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12

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Selectivity and activation of dopamine D3R from molecular dynamics (2012)

Feng, Zhiwei ; Hou, Tingjun ; Li, Youyong

Springer

In: Journal of Molecular Modeling. 2012; 18(12): 5051-5063. Published 2012 Jul 03. doi: 10.1007/s00894-012-1509-x.

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Publication Date: 2012-07-03

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13

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Are amino groups advantageous to insensitive high explosives (IHEs)? (2012)

Cao, Xia ; Wen, Yushi ; Xiang, Bin ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(10): 4729-4738. Published 2012 Jun 03. doi: 10.1007/s00894-012-1473-5.

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Publication Date: 2012-06-03

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14

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Structure and functional features of olive pollen pectin methylesterase using homology modeling and molecular docking methods (2012)

Jimenez-Lopez, Jose C. ; Kotchoni, Simeon O. ; Rodríguez-García, María I. ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(12): 4965-4984. Published 2012 Jun 22. doi: 10.1007/s00894-012-1492-2.

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Publication Date: 2012-06-22

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15

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Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I) (2012)

Bundhun, Ashwini ; Ramasami, Ponnadurai ; Murray, Jane S. ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(7): 2739-2746. Published 2012 Sep 12. doi: 10.1007/s00894-012-1571-4.

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Publication Date: 2012-09-12

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16

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Molecular mechanical perspective on halogen bonding (2012)

Ibrahim, Mahmoud A. A.

Springer

In: Journal of Molecular Modeling. 2012; 18(10): 4625-4638. Published 2012 May 30. doi: 10.1007/s00894-012-1454-8.

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Publication Date: 2012-05-30

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17

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The role of fluorine in stabilizing the bioactive conformation of dihydroorotate dehydrogenase inhibitors (2012)

Bonomo, Silvia ; Tosco, Paolo ; Giorgis, Marta ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1099-1107. Published 2012 Nov 10. doi: 10.1007/s00894-012-1643-5.

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Publication Date: 2012-11-10

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18

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Structure-based design of nitrogen-linked macrocyclic kinase inhibitors leading to the clinical candidate SB1317/TG02, a potent inhibitor of cyclin dependant kinases (CDKs), Janus kinase 2 (JAK2), and Fms-like tyrosine kinase-3 (FLT3) (2012)

Poulsen, Anders ; William, Anthony ; Blanchard, Stéphanie ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(1): 119-130. Published 2012 Jul 22. doi: 10.1007/s00894-012-1528-7.

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Publication Date: 2012-07-22

Print ISSN: 1610-2940

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Topics: Chemistry and Pharmacology

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19

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Hydrogen-bonding interactions in adrenaline–water complexes: DFT and QTAIM studies of structures, properties, and topologies (2012)

Wang, Hongke ; Huang, Zhengguo ; Shen, Tingting ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(7): 3113-3123. Published 2012 Jan 03. doi: 10.1007/s00894-011-1325-8.

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Publication Date: 2012-01-03

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20

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Trinitromethyl/trinitroethyl substituted CL-20 derivatives: structurally interesting and remarkably high energy (2012)

Wang, Yuan ; Qi, Cai ; Song, Jian-Wei ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1079-1087. Published 2012 Nov 08. doi: 10.1007/s00894-012-1647-1.

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Publication Date: 2012-11-08

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21

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Substitution, cooperative, and solvent effects on π pnicogen bonds in the FH2P and FH2As complexes (2012)

An, Xiu-Lin ; Li, Ran ; Li, Qing-Zhong ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4325-4332. Published 2012 May 09. doi: 10.1007/s00894-012-1445-9.

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Publication Date: 2012-05-09

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22

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In silico structural and functional analysis of the human TOPK protein by structure modeling and molecular dynamics studies (2012)

Kirubakaran, Palani ; Karthikeyan, Muthusamy ; Singh, Kh. Dhanachandra ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(1): 407-419. Published 2012 Sep 01. doi: 10.1007/s00894-012-1566-1.

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Publication Date: 2012-09-01

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23

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Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling (2012)

Campbell, Patrick E. ; Isayev, Olexandr ; Ali, Syed A. ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(10): 4603-4613. Published 2012 May 30. doi: 10.1007/s00894-012-1452-x.

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Publication Date: 2012-05-30

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24

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Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes (2012)

Wu, Wenjie ; Zeng, Yanli ; Li, Xiaoyan ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1069-1077. Published 2012 Nov 01. doi: 10.1007/s00894-012-1657-z.

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Publication Date: 2012-11-01

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25

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Is it possible for Fe2+ to approach protoporphyrin IX from the side of Tyr-13 in Bacillus subtilis ferrochelatase? An answer from QM/MM study (2012)

Wang, Yaxue ; Shen, Yong

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 963-971. Published 2012 Oct 25. doi: 10.1007/s00894-012-1627-5.

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Publication Date: 2012-10-25

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26

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Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells (2012)

Irfan, Ahmad ; Hina, Naz ; Al-Sehemi, Abdullah G. ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4199-4207. Published 2012 May 04. doi: 10.1007/s00894-012-1421-4.

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Publication Date: 2012-05-04

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27

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Architectures, electronic structures, and stabilities of Cu-doped Ge n clusters: density functional modeling (2012)

Bandyopadhyay, Debashis

Springer

In: Journal of Molecular Modeling. 2012; 18(8): 3887-3902. Published 2012 Mar 17. doi: 10.1007/s00894-012-1374-7.

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Publication Date: 2012-03-17

Print ISSN: 1610-2940

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28

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Nucleus-independent chemical shift criterion for aromaticity in π-extended tetraoxa[8]circulenes (2012)

Baryshnikov, Gleb V. ; Minaev, Boris F. ; Pittelkow, Michael ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 847-850. Published 2012 Oct 14. doi: 10.1007/s00894-012-1617-7.

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Publication Date: 2012-10-14

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29

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Leishmania donovani pteridine reductase 1: comparative protein modeling and protein–ligand interaction studies of the leishmanicidal constituents isolated from the fruits of Piper longum (2012)

Sahi, Shakti ; Tewatia, Parul ; Ghosal, Sabari

Springer

In: Journal of Molecular Modeling. 2012; 18(12): 5065-5073. Published 2012 Jul 03. doi: 10.1007/s00894-012-1508-y.

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Publication Date: 2012-07-03

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30

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Natures of benzene-water and pyrrole-water interactions in the forms of σ and π types: theoretical studies from clusters to liquid mixture (2012)

Gao, Wei ; Jiao, Jiqing ; Feng, Huajie ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1273-1283. Published 2012 Nov 23. doi: 10.1007/s00894-012-1659-x.

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Publication Date: 2012-11-23

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31

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Influence of transition metals on halogen-bonded complexes of MCCBr∙∙∙NCH and HCCBr∙∙∙NCM' (M, M' = Cu, Ag, and Au) (2012)

Zhao, Qiang ; Feng, Dacheng

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1267-1271. Published 2012 Nov 23. doi: 10.1007/s00894-012-1676-9.

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Publication Date: 2012-11-23

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32

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Probing the structural, electronic and magnetic properties of multicenter Fe2S2 0/−, Fe3S4 0/− and Fe4S4 0/− clusters (2012)

Ding, Li-Ping ; Kuang, Xiao-Yu ; Shao, Peng ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(4): 1527-1536. Published 2012 Dec 21. doi: 10.1007/s00894-012-1714-7.

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Publication Date: 2012-12-21

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33

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CO2 adsorption on polar surfaces of ZnO (2012)

Farias, Sergio A. S. ; Longo, E. ; Gargano, R. ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(5): 2069-2078. Published 2012 Oct 24. doi: 10.1007/s00894-012-1636-4.

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Publication Date: 2012-10-24

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34

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Simulation of homology models for the extracellular domains (ECD) of ErbB3, ErbB4 and the ErbB2–ErbB3 complex in their active conformations (2012)

Franco-Gonzalez, Juan Felipe ; Ramos, Javier ; Cruz, Victor L. ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 931-941. Published 2012 Oct 23. doi: 10.1007/s00894-012-1613-y.

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Publication Date: 2012-10-23

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35

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Density functional conformational study of 2-O-sulfated 3,6 anhydro-α-D-galactose and of neo-κ- and ι-carrabiose molecules in gas phase and water (2012)

Bestaoui-Berrekhchi-Berrahma, Noreya ; Derreumaux, Philippe ; Sekkal-Rahal, Majda ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 893-904. Published 2012 Oct 20. doi: 10.1007/s00894-012-1621-y.

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Publication Date: 2012-10-20

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36

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Modeling the effect of H-bonding interactions and molecular packing on the molecular structure of [Ag(ethylnicotinate)2]NO3 complex (2012)

Soliman, Saied M.

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 757-765. Published 2012 Oct 09. doi: 10.1007/s00894-012-1598-6.

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Publication Date: 2012-10-09

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37

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Electronic structure and stabilities of Ni-doped germanium nanoclusters: a density functional modeling study (2012)

Dhaka, Kapil ; Trivedi, Ravi ; Bandyopadhyay, Debashis

Springer

In: Journal of Molecular Modeling. 2012; 19(4): 1473-1488. Published 2012 Dec 14. doi: 10.1007/s00894-012-1690-y.

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Publication Date: 2012-12-14

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38

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Binding to the lipid monolayer induces conformational transition in Aβ monomer (2012)

Kim, Seongwon ; Klimov, Dmitri K.

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 737-750. Published 2012 Sep 29. doi: 10.1007/s00894-012-1596-8.

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Publication Date: 2012-09-29

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39

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A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline (2012)

Esrafili, Mehdi D.

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1417-1427. Published 2012 Dec 08. doi: 10.1007/s00894-012-1691-x.

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Publication Date: 2012-12-08

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40

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Theoretical investigation of a novel high density cage compound 4,8,11,14,15–pentanitro-2,6,9,13–tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.13,11. 15,9] pentadecane (2012)

Lin, He ; Zhu, Shun-guan ; Zhang, Lin ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1019-1026. Published 2012 Oct 31. doi: 10.1007/s00894-012-1629-3.

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41

Unknown

Polymerization of miniature fullerenes in the cavity of nanotubes (2012)

Glukhova, O. E. ; Kolesnikova, A. S. ; Slepchenkov, M. M.

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 985-990. Published 2012 Oct 27. doi: 10.1007/s00894-012-1641-7.

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42

Unknown

Regioselectivity in Sonogashira synthesis of 6-(4-nitrobenzyl)-2-phenylthiazolo[3,2-b]1,2,4-triazole: a quantum chemistry study (2012)

Hosseinnejad, Tayebeh ; Heravi, Majid M. ; Firouzi, Rohoullah

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 951-961. Published 2012 Oct 25. doi: 10.1007/s00894-012-1639-1.

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43

Unknown

Theoretical study on the encapsulation of Pd3-based transition metal clusters inside boron nitride nanotubes (2012)

Wang, Qing ; Liu, Yue-jie ; Zhao, Jing-xiang

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1143-1151. Published 2012 Nov 13. doi: 10.1007/s00894-012-1662-2.

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44

Unknown

DFT and TDDFT study on the electronic structure and photoelectrochemical properties of dyes derived from cochineal and lac insects as photosensitizer for dye-sensitized solar cells (2012)

Sang-aroon, Wichien ; Laopha, Seksan ; Chaiamornnugool, Phrompak ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1407-1415. Published 2012 Dec 06. doi: 10.1007/s00894-012-1692-9.

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45

Unknown

B30H8, B39H9 2−, B42H10, B48H10, and B72H12: polycyclic aromatic snub hydroboron clusters analogous to polycyclic aromatic hydrocarbons (2012)

Bai, Hui ; Chen, Qiang ; Zhao, Ya-Fan ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1195-1204. Published 2012 Nov 16. doi: 10.1007/s00894-012-1640-8.

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46

Unknown

Assessing modern GGA functionals for solids (2012)

Labat, Frédéric ; Brémond, Eric ; Cortona, Pietro ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(7): 2791-2796. Published 2012 Nov 08. doi: 10.1007/s00894-012-1646-2.

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47

Unknown

Insight into the dynamic interaction between different flavonoids and bovine serum albumin using molecular dynamics simulations and free energy calculations (2012)

Niu, Xiaodi ; Gao, Xiaohan ; Wang, Hongsu ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1039-1047. Published 2012 Nov 01. doi: 10.1007/s00894-012-1649-z.

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48

Unknown

Interaction of dihydrofolate reductase and aminoglycoside adenyltransferase enzyme from Klebsiella pneumoniae multidrug resistant strain DF12SA with clindamycin: a molecular modelling and docking study (2012)

Shahi, Shailesh K. ; Singh, Vinay K. ; Kumar, Ashok ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 973-983. Published 2012 Oct 25. doi: 10.1007/s00894-012-1635-5.

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49

Unknown

Theoretical study on the binding mechanism between N6-methyladenine and natural DNA bases (2012)

Song, Qi-Xia ; Ding, Zhen-Dong ; Liu, Jian-Hua ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1089-1098. Published 2012 Nov 09. doi: 10.1007/s00894-012-1628-4.

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Unknown

The investigations on HIV-1 gp120 bound with BMS-488043 by using docking and molecular dynamics simulations (2012)

Li, Liang ; Chen, Hang ; Zhao, Run-Ning ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 905-917. Published 2012 Oct 20. doi: 10.1007/s00894-012-1619-5.

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51

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The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials (2012)

Ayers, Paul W.

Springer

In: Journal of Molecular Modeling. 2012; 19(7): 2767-2771. Published 2012 Oct 20. doi: 10.1007/s00894-012-1608-8.

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52

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Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N2 calculated by several inner-shell multiconfigurational approaches (2012)

de Moura, Carlos E. V. ; Oliveira, Ricardo R. ; Rocha, Alexandre B.

Springer

In: Journal of Molecular Modeling. 2012; 19(5): 2027-2033. Published 2012 Oct 16. doi: 10.1007/s00894-012-1622-x.

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53

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Steered molecular dynamics simulation of the binding of the β2 and β3 regions in domain-swapped human cystatin C dimer (2012)

He, Jianwei ; Xu, Linan ; Zhang, Shuo ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 825-832. Published 2012 Oct 12. doi: 10.1007/s00894-012-1609-7.

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54

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Discovery of potent inhibitors for interleukin-2-inducible T-cell kinase: structure-based virtual screening and molecular dynamics simulation approaches (2012)

Meganathan, Chandrasekaran ; Sakkiah, Sugunadevi ; Lee, Yuno ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 715-726. Published 2012 Sep 27. doi: 10.1007/s00894-012-1536-7.

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55

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Molecular dynamics simulations reveal structural instability of human trypsin inhibitor upon D50E and Y54H mutations (2012)

Mokmak, Wanwimon ; Chunsrivirot, Surasak ; Assawamakin, Anunchai ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 521-528. Published 2012 Sep 07. doi: 10.1007/s00894-012-1565-2.

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56

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A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO2 bond upon the formation of the molecule-cation interaction between Na+ and the nitro group of nitrotriazole or its methyl derivatives (2012)

Wei, Qing-guo ; Shi, Wen-jing ; Ren, Fu-de ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(1): 453-463. Published 2012 Sep 05. doi: 10.1007/s00894-012-1573-2.

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57

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Probing mechanism of metal catalyzed hydrolysis of Thymidylyl (3′-O, 5′-S) thymidine phosphodiester derivatives (2012)

Rahimian, Mahboobeh ; Gejji, Shridhar P.

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 1027-1037. Published 2012 Nov 01. doi: 10.1007/s00894-012-1630-x.

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58

Unknown

In silico characterization of a novel β-1,3-glucanase gene from Bacillus amyloliquefaciens—a bacterial endophyte of Hevea brasiliensis antagonistic to Phytophthora meadii (2012)

Abraham, Amith ; Narayanan, Sunilkumar Puthenpurackal ; Philip, Shaji ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(3): 999-1007. Published 2012 Oct 30. doi: 10.1007/s00894-012-1645-3.

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59

Unknown

In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity (2012)

Echegaray, Eleonora ; Cárdenas, Carlos ; Rabi, Sandra ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(7): 2779-2783. Published 2012 Oct 23. doi: 10.1007/s00894-012-1637-3.

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60

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RETRACTED ARTICLE: An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants (2012)

Pan, Tongyan ; Sun, Lu ; Yu, Qifeng

Springer

In: Journal of Molecular Modeling. 2012; 18(12): 5113-5126. Published 2012 Jul 08. doi: 10.1007/s00894-012-1512-2.

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61

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Comparative study of the relaxation mechanisms of the excited states of cytosine and isocytosine (2012)

Bakalska, Rumyana I. ; Delchev, Vassil B.

Springer

In: Journal of Molecular Modeling. 2012; 18(12): 5133-5146. Published 2012 Jul 10. doi: 10.1007/s00894-012-1506-0.

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62

Unknown

Erratum to: A Curtin-Hammett mechanism for the copolymerization of ethylene and methyl acrylate monomer using a PymNox nickel catalyst as revealed by DFT computational studies (2012)

Ramos, Javier ; Martínez, Sonia ; Cruz, Víctor L. ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4565-4565. Published 2012 Jul 15. doi: 10.1007/s00894-012-1525-x.

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63

Unknown

Theoretical study on the mechanism of cycloaddition reaction between silylene silylene(H2Si=Si:) and acetaldehyde (2012)

Lu, Xiuhui ; Shi, Leyi ; Ji, Hua

Springer

In: Journal of Molecular Modeling. 2012; 18(11): 4787-4795. Published 2012 Jun 15. doi: 10.1007/s00894-012-1485-1.

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64

Unknown

Structural insights into interacting mechanism of ID1 protein with an antagonist ID1/3-PA7 and agonist ETS-1 in treatment of ovarian cancer: molecular docking and dynamics studies (2012)

Muthu, Kannan ; Panneerselvam, Manivel ; Jayaraman, Muthukumaran ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(11): 4865-4884. Published 2012 Jun 20. doi: 10.1007/s00894-012-1489-x.

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65

Unknown

Theoretical study of the pH-dependent antioxidant properties of vitamin C (2012)

Mujika, Jon I. ; Matxain, Jon M.

Springer

In: Journal of Molecular Modeling. 2012; 19(5): 1945-1952. Published 2012 Jun 08. doi: 10.1007/s00894-012-1465-5.

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66

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Erratum to: Computational structural analysis of proteins of Mycobacterium tuberculosis and a resource for identifying off-targets (2012)

Hassan, Sameer ; Debnath, Abhimita ; Mahalingam, Vasantha ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(8): 4005-4005. Published 2012 Jul 05. doi: 10.1007/s00894-012-1513-1.

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67

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Effect of surface hydroxyls on DME and methanol adsorption over γ-Al2O3 (hkl) surfaces and solvent effects: a density functional theory study (2012)

Zuo, Zhi-Jun ; Han, Pei-De ; Hu, Jian-Shui ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(12): 5107-5111. Published 2012 Jul 05. doi: 10.1007/s00894-012-1495-z.

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68

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Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study (2012)

Bradáč, Ondřej ; Zimmermann, Tomáš ; Burda, Jaroslav V.

Springer

In: Journal of Molecular Modeling. 2012; 19(11): 4669-4680. Published 2012 May 30. doi: 10.1007/s00894-012-1442-z.

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69

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Selectivity of labeled bromoethylamine for protein alkylation (2012)

Marincean, Simona ; Rabago Smith, Montserrat ; Beltz, Laci ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4547-4556. Published 2012 May 29. doi: 10.1007/s00894-012-1461-9.

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70

Unknown

Molecular design of modified polyacrylamide for the salt tolerance (2012)

Yao, Lin ; Chen, Panke ; Ding, Bin ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4529-4545. Published 2012 May 29. doi: 10.1007/s00894-012-1447-7.

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71

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Some insights into the binding mechanism of Aurora B kinase gained by molecular dynamics simulation (2012)

Xiong, Rui ; Cai, Xiao-Mei ; Wei, Jing ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(10): 4591-4601. Published 2012 May 30. doi: 10.1007/s00894-012-1453-9.

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72

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Ligation of water to magnesium chelates of biological importance (2012)

Rutkowska-Zbik, Dorota ; Witko, Małgorzata ; Fiedor, Leszek

Springer

In: Journal of Molecular Modeling. 2012; 19(11): 4661-4667. Published 2012 May 29. doi: 10.1007/s00894-012-1459-3.

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73

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Electric field effect on (6,0) zigzag single-walled aluminum nitride nanotube (2012)

Baei, Mohammad T. ; Peyghan, Ali Ahmadi ; Moghimi, Masoumeh

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4477-4489. Published 2012 May 29. doi: 10.1007/s00894-012-1440-1.

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74

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Solvent effect on cation–π interactions with Al3+ (2012)

Larrucea, Julen

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4349-4354. Published 2012 May 13. doi: 10.1007/s00894-012-1433-0.

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75

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Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach (2012)

Martínez-Araya, Jorge Ignacio

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4299-4307. Published 2012 May 09. doi: 10.1007/s00894-012-1405-4.

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76

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A rotary nano ion pump: a molecular dynamics study (2012)

Lohrasebi, A. ; Feshanjerdi, M.

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4191-4197. Published 2012 Apr 27. doi: 10.1007/s00894-012-1403-6.

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77

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Structures, energies and bonding in neutral and charged Li microclusters (2012)

Yepes, Diana ; Kirk, Steven Robert ; Jenkins, Samantha ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4171-4189. Published 2012 Apr 27. doi: 10.1007/s00894-012-1406-3.

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78

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The quantum chemical study of the electronic states of S2Cl and its monovalent ions (2012)

Czernek, Jiří ; Živný, Oldřich

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4151-4157. Published 2012 Apr 24. doi: 10.1007/s00894-012-1422-3.

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79

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Modeling the interaction of seven bisphosphonates with the hydroxyapatite(100) face (2012)

Chen, Chunyu ; Xia, Mingzhu ; Wu, Lei ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(9): 4007-4012. Published 2012 Mar 27. doi: 10.1007/s00894-012-1398-z.

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80

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In silico development, validation and comparison of predictive QSAR models for lipid peroxidation inhibitory activity of cinnamic acid and caffeic acid derivatives using multiple chemometric and cheminformatics tools (2012)

Mitra, Indrani ; Saha, Achintya ; Roy, Kunal

Springer

In: Journal of Molecular Modeling. 2012; 18(8): 3951-3967. Published 2012 Mar 21. doi: 10.1007/s00894-012-1392-5.

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Publication Date: 2012-03-21

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81

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Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures (2012)

Kharissova, Oxana V. ; Osorio, Mario ; Vázquez, Mario Sánchez ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(8): 3981-3992. Published 2012 Mar 27. doi: 10.1007/s00894-012-1401-8.

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82

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Modeling the weak hydrogen bonding of pyrrole and dichloromethane through Raman and DFT study (2012)

Singh, Dheeraj Kumar ; Asthana, Birendra Pratap ; Srivastava, Sunil Kumar

Springer

In: Journal of Molecular Modeling. 2012; 18(8): 3541-3552. Published 2012 Feb 11. doi: 10.1007/s00894-012-1355-x.

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83

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Anion recognition based on halogen bonding: a case study of macrocyclic imidazoliophane receptors (2012)

Lu, Yunxiang ; Li, Haiying ; Zhu, Xiang ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(7): 3311-3320. Published 2012 Jan 18. doi: 10.1007/s00894-011-1350-7.

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Publication Date: 2012-01-18

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84

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Structural requirements of pyrimidine, thienopyridine and ureido thiophene carboxamide-based inhibitors of the checkpoint kinase 1: QSAR, docking, molecular dynamics analysis (2012)

Wang, Fangfang ; Ma, Zhi ; Li, Yan ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(7): 3227-3242. Published 2012 Jan 15. doi: 10.1007/s00894-011-1321-z.

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85

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Full-length structural model of RET3 and SEC21 in COPI: identification of binding sites on the appendage for accessory protein recruitment motifs (2012)

Alisaraie, Laleh ; Rouiller, Isabelle

Springer

In: Journal of Molecular Modeling. 2012; 18(7): 3199-3212. Published 2012 Jan 14. doi: 10.1007/s00894-011-1324-9.

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86

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Planar π-aromatic C3h B6H 3 + and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H 3 + and D2h C4H4 (2012)

Li, Da-Zhi ; Lu, Hai-Gang ; Li, Si-Dian

Springer

In: Journal of Molecular Modeling. 2012; 18(7): 3161-3167. Published 2012 Jan 10. doi: 10.1007/s00894-011-1322-y.

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87

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Vector correlations in the F + HO → HF + O reaction and its isotopic variant (2012)

Zhao, Dan ; Chu, TianShu ; Hao, Ce

Springer

In: Journal of Molecular Modeling. 2012; 18(7): 3283-3289. Published 2012 Jan 18. doi: 10.1007/s00894-012-1351-1.

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88

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Pharmacophore modeling, molecular docking, and molecular dynamics simulation approaches for identifying new lead compounds for inhibiting aldose reductase 2 (2012)

Sakkiah, Sugunadevi ; Thangapandian, Sundarapandian ; Lee, Keun Woo

Springer

In: Journal of Molecular Modeling. 2012; 18(7): 3267-3282. Published 2012 Jan 18. doi: 10.1007/s00894-011-1247-5.

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89

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The solvation study of carbon, silicon and their mixed nanotubes in water solution (2012)

Hashemi Haeri, Haleh ; Ketabi, Sepideh ; Hashemianzadeh, Seyed Majid

Springer

In: Journal of Molecular Modeling. 2012; 18(7): 3379-3388. Published 2012 Jan 21. doi: 10.1007/s00894-011-1339-2.

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Publication Date: 2012-01-21

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90

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Theoretical studies on densities, stability and detonation properties of 2D polymeric complexes Cu(DAT)2Cl2 and its new analogues Zn(DAT)2Cl2 (2012)

Shu, Yuanjie ; Li, Huarong ; Gao, Shijie ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(4): 1583-1590. Published 2012 Dec 29. doi: 10.1007/s00894-012-1728-1.

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Publication Date: 2012-12-29

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91

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Density functional study on the adsorption of the drug isoniazid onto pristine and B-doped single wall carbon nanotubes (2012)

Saikia, Nabanita ; Deka, Ramesh C.

Springer

In: Journal of Molecular Modeling. 2012; 19(1): 215-226. Published 2012 Aug 03. doi: 10.1007/s00894-012-1534-9.

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92

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A new interaction mechanism of LiNH2 with MgH2: magnesium bond (2012)

Yang, Xin ; Li, Qingzhong ; Cheng, Jianbo ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(1): 247-253. Published 2012 Aug 07. doi: 10.1007/s00894-012-1538-5.

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Publication Date: 2012-08-07

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93

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Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations (2012)

Deshmukh, Vinayak ; Lee, Shyi-Long ; Chaudhari, Ajay

Springer

In: Journal of Molecular Modeling. 2012; 18(8): 3723-3729. Published 2012 Mar 06. doi: 10.1007/s00894-012-1380-9.

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94

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In silico investigation of interactions between human cannabinoid receptor-1 and its antagonists (2012)

Kuang, Guanglin ; Hu, Guoping ; Sun, Xianqiang ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(8): 3831-3845. Published 2012 Mar 09. doi: 10.1007/s00894-012-1381-8.

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95

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Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations (2012)

Songtawee, Napat ; Gleeson, M. Paul ; Choowongkomon, Kiattawee

Springer

In: Journal of Molecular Modeling. 2012; 19(2): 497-509. Published 2012 Sep 07. doi: 10.1007/s00894-012-1559-0.

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96

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Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study (2012)

Moradi, Morteza ; Peyghan, Ali Ahmadi ; Bagheri, Zargham ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(8): 3535-3540. Published 2012 Feb 11. doi: 10.1007/s00894-012-1366-7.

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97

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Discovery of novel low-molecular-weight HIV-1 inhibitors interacting with cyclophilin A using in silico screening and biological evaluations (2012)

Tian, Yu-Shi ; Verathamjamras, Chris ; Kawashita, Norihito ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(1): 465-475. Published 2012 Sep 05. doi: 10.1007/s00894-012-1560-7.

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98

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Design and selection of nitrogen-rich bridged di-1,3,5-triazine derivatives with high energy and reduced sensitivity (2012)

Pan, Yong ; Zhu, Weihua ; Xiao, Heming

Springer

In: Journal of Molecular Modeling. 2012; 18(7): 3125-3138. Published 2012 Jan 03. doi: 10.1007/s00894-011-1329-4.

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99

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Interaction of organic solvents with protein structures at protein-solvent interface (2012)

Khabiri, Morteza ; Minofar, Babak ; Brezovský, Jan ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 19(11): 4701-4711. Published 2012 Jul 04. doi: 10.1007/s00894-012-1507-z.

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Publication Date: 2012-07-04

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100

Unknown

Validation of computational approach to study monomer selectivity toward the template Gallic acid for rational molecularly imprinted polymer design (2012)

Pardeshi, Sushma ; Patrikar, Rajendra ; Dhodapkar, Rita ; [et al.]

Springer

In: Journal of Molecular Modeling. 2012; 18(11): 4797-4810. Published 2012 Jun 15. doi: 10.1007/s00894-012-1481-5.

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Publication Date: 2012-06-15

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