Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications

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 times...

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Published inAnnual review of biophysics Vol. 48; no. 1; pp. 371 - 394
Main Authors Jing, Zhifeng, Liu, Chengwen, Cheng, Sara Y, Qi, Rui, Walker, Brandon D, Piquemal, Jean-Philip, Ren, Pengyu
Format Journal Article
LanguageEnglish
Published United States Annual Reviews 06.05.2019
Subjects
Algorithms
Chemical Sciences
Molecular Dynamics Simulation
nucleic acid
or physical chemistry
Physical Phenomena
polarizable force field
protein
QM MM
Static Electricity
Theoretical and
QM/MM
nucleic acid
molecular dynamics simulation
protein
polarizable force field
Polarizable force fields
Molecular dynamics
Polarizable force field AMOEBA
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Summary: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.
Bibliography:ObjectType-Article-2
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ObjectType-Review-1
ISSN:1936-122X
1936-1238
1936-1238
DOI:10.1146/annurev-biophys-070317-033349