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Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications.

ABSTRACT: Realistic modeling of biomolecular systems requires an accurate treatment of electrostatics, including electronic polarization. Due to recent advances in physical models, simulation algorithms, and computing hardware, biomolecular simulations with advanced force fields at biologically relevant timescales are becoming increasingly promising. These advancements have not only led to new biophysical insights but also afforded opportunities to advance our understanding of fundamental intermolecular forces. This article describes the recent advances and applications, as well as future directions, of polarizable force fields in biomolecular simulations.

SUBMITTER: Jing Z

PROVIDER: S-EPMC6520134 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature

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Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications.

Jing Zhifeng Z Liu Chengwen C Cheng Sara Y SY Qi Rui R Walker Brandon D BD Piquemal Jean-Philip JP Ren Pengyu P

Annual review of biophysics 20190327

Realistic modeling of biomolecular systems requires an accurate treatment of electrostatics, including electronic polarization. Due to recent advances in physical models, simulation algorithms, and computing hardware, biomolecular simulations with advanced force fields at biologically relevant timescales are becoming increasingly promising. These advancements have not only led to new biophysical insights but also afforded opportunities to advance our understanding of fundamental intermolecular f ...[more]

PMID: 30916997

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