Molecular mechanics.
Molecular Mechanics (MM) force fields are the methods of choice for protein simulations, which are essential in the study of conformational flexibility. Given the importance of protein flexibility in drug binding, MM is involved in most if not all Computational Structure-Based Drug Discovery (CSBDD) projects. This paper introduces the reader to the fundamentals of MM, with a special emphasis on how the target data used in the parametrization of force fields determine their strengths and weaknesses. Variations and recent developments such as polarizable force fields are discussed. The paper ends with a brief overview of common force fields in CSBDD.
Kenno
K
Vanommeslaeghe
Olgun
O
Guvench
Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, 20 Penn St, HSFII Rm 633, Baltimore, MD 21201. alex@outerbanks.umaryland.edu.
Alexander D
AD
MacKerell
D055808:Drug Discovery; D011789:Quantum Theory