Publication Date:
2012-12-22
Description:
David L. Mobley and Pavel V. Klimovich Computational techniques see widespread use in pharmaceutical drug discovery, but typically prove unreliable in predicting trends in protein-ligand binding. Alchemical free energy calculations seek to change that by providing rigorous binding free energies from molecular simulations. Given adequate ... [J. Chem. Phys. 137, 230901 (2012)] published Fri Dec 21, 2012.
Print ISSN:
0021-9606
Electronic ISSN:
1089-7690
Topics:
Chemistry and Pharmacology
,
Physics