Molecular mechanics.

Abstract:

: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.

journal_name

Curr Pharm Des

authors

Vanommeslaeghe K,Guvench O,MacKerell AD Jr

doi

10.2174/13816128113199990600

subject

Has Abstract

pub_date

2014-01-01 00:00:00

pages

3281-92

issue

20

eissn

1381-6128

issn

1873-4286

pii

CPD-EPUB-55143

journal_volume

20

pub_type

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