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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.
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Submitted on : Saturday, June 23, 2018 - 9:34:47 AM
Last modification on : Thursday, March 31, 2022 - 8:20:02 AM
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Zhifeng Jing, Chengwen Liu, Sara Cheng, Rui Qi, Brandon Walker, et al.. Polarizable force fields for biomolecular simulations: Recent advances and applications. Annual Reviews of Biophysics, Annual Reviews, 2019, 48, pp.371-394. ⟨10.1146/annurev-biophys-070317-033349⟩. ⟨hal-01821899⟩



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