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Current Pharmaceutical Design


ISSN (Print): 1381-6128
ISSN (Online): 1873-4286

Molecular Mechanics

Author(s): Kenno Vanommeslaeghe, Olgun Guvench and Alexander D. MacKerell Jr.

Volume 20, Issue 20, 2014

Page: [3281 - 3292] Pages: 12

DOI: 10.2174/13816128113199990600

Price: $65


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.

Keywords: Molecular mechanics, force fields, structure-based drug design.

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