ExLibris header image
SFX Logo
Title: Calculation of protein-ligand binding free energy by using a polarizable potential
Source:

Proceedings of the National Academy of Sciences of the United States of America [0027-8424] Jiao, D yr:2008


Collapse list of basic services Basic
Full text
Full text available via PubMed Central
GO
Document delivery
Request document via Library/Bibliothek GO
Users interested in this article also expressed an interest in the following:
1. Gilson, M.K. K. "Calculation of protein-ligand binding affinities." Annual review of biophysics and biomolecular structure 36.36 (2007): 21-42. Link to SFX for this item
2. Rodinger, T. "Enhancing the accuracy, the efficiency and the scope of free energy simulations." Current opinion in structural biology 15.2 (2005): 164-170. Link to SFX for this item
3. KROEGERSMITH, Marilyn B. "Energetic effects for observed and unobserved HIV-1 reverse transcriptase mutations of residues L100, V106, and Y181 in the presence of nevirapine and efavirenz." Bioorganic & medicinal chemistry letters 18.3 (2008): 969-972. Link to SFX for this item
4. Cozzini, P. "Free energy of ligand binding to protein: Evaluation of the contribution of water molecules by computational methods." Current medicinal chemistry 11.23 (2004): 3093-3118. Link to SFX for this item
5. Maple, Jon R. "A polarizable force field and continuum solvation methodology for modeling of protein-ligand interactions." Journal of chemical theory and computation 1.4 (2005): 694-715. Link to Full Text for this item Link to SFX for this item
6. Meirovitch, H. "Recent developments in methodologies for calculating the entropy and free energy of biological systems by computer simulation." Current opinion in structural biology 17.2 (2007): 181-186. Link to SFX for this item
7. Gilson, M. "Theory of Free Energy and Entropy in Noncovalent Binding." Chemical reviews 109.9 (2009): 4092-4107. Link to Full Text for this item Link to SFX for this item
8. Swanson, Jessica M J J. "Revisiting Free Energy Calculations: A Theoretical Connection to MM/PBSA and Direct Calculation of the Association Free Energy." Biophysical Journal 86.1 (2004): 67-74. Link to Full Text for this item Link to SFX for this item
9. Young, T. "Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding." Proceedings of the National Academy of Sciences of the United States of America 104.3 (2007): 808-813. Link to Full Text for this item Link to SFX for this item
10. Chelli, P. "Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases." The Journal of chemical physics 122.23 (2005): 234107-. Link to Full Text for this item Link to SFX for this item
11. Rizzo, R. "Validation of a model for the complex of HIV-1 reverse transcriptase with sustiva through computation of resistance profiles." Journal of the American Chemical Society 122.51 (2000): 12898-12900. Link to Full Text for this item Link to SFX for this item
12. Baucom, J. "Molecular dynamics simulations of the d(CCAACGTTGG)(2) decamer in crystal environment: Comparison of atomic point-charge, extra-point, and polarizable force fields." The Journal of chemical physics 121.14 (2004): 6998-7008. Link to Full Text for this item Link to SFX for this item
13. Sluis-Cremer, N. "Conformational changes in HIV-1 reverse transcriptase induced by nonnucleoside reverse transcriptase inhibitor binding." Current HIV research 2.4 (2004): 323-332. Link to SFX for this item
14. Dehghan, M. "Global stability of a deterministic model for HIV infection in vivo." Chaos, solitons, and fractals 34.4 (2007): 1225-1238. Link to SFX for this item
15. Friesner, Richard A A. "Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis." Annual review of physical chemistry 56.1 (2005): 389-427. Link to Full Text for this item Link to SFX for this item
16. Quillin, Michael L. "Size versus Polarizability in Protein-Ligand Interactions: Binding of Noble Gases within Engineered Cavities in Phage T4 Lysozyme." Journal of molecular biology 302.4 (2000): 955-977. Link to Full Text for this item Link to SFX for this item
17. Oostenbrink, C. "Calculating zeros: Non-equilibrium free energy calculations." Chemical physics 323.1 (2006): 102-108. Link to SFX for this item
18. Deng, Y. "Hydration of amino acid side chains: Nonpolar and electrostatic contributions calculated from staged molecular dynamics free energy simulations with explicit water molecules." The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical 108.42 (2004): 16567-16576. Link to Full Text for this item Link to SFX for this item
19. Wlodawer, A. "Inhibitors of HIV-1 protease: A major success of structure-assisted drug design." Annual review of biophysics and biomolecular structure 27.1 (1998): 249-284. Link to Full Text for this item Link to SFX for this item
20. Ceccherini-Silberstein, F. "Characterization and structural analysis of novel mutations in human immunodeficiency virus type 1 reverse transcriptase involved in the regulation of resistance to nonnucleoside inhibitors." Journal of virology 81.20 (2007): 11507-11519. Link to Full Text for this item Link to SFX for this item
View More...
View Less...
Select All Clear All

Expand list of advanced services Advanced
A service provided by the Library of the Wissenschaftspark Albert Einstein, Potsdam, Germany.
© 2005 SFX by Ex Libris Inc.