Polarizable force fields are considered to be the single most significant development in the next-generation force fields used in biomolecular simulations.
Mar 27, 2019 · This work describes the recent advances and applications, as well as future directions, of polarizable force fields in biomolecular simulations.
May 6, 2019 · This article describes the recent advances and applications, as well as future directions, of polarizable force fields in biomolecular ...
Jan 26, 2015 · In this overview, I examine the polarizable force fields available for the simulation of biomolecules, the systems to which they have been applied, and the ...
Jan 19, 2024 · We present an efficient polarizable electrostatic model, utilizing typed, atom-centered polarizabilities and the fast direct approximation, designed for ...
This article introduces methods that reduce the cost of computing the electrostatic energy and force of a polarizable model from about 7.5 times the cost of ...
Jan 10, 2024 · We present an efficient polarizable electrostatic model, utilizing typed, atom-centered, polarizabilities and the fast direct approximation.
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Oct 3, 2022 · Sophisticated polarizable water models, as discussed in recent reviews, can achieve high accuracy in reproducing many experimental properties ...
In this review, we summarise the latest developments in accounting for key biomolecular interactions with polarisable force fields and applications to address ...
May 8, 2024 · Our results provide valuable insights for the further refinement of polarizable lipid force fields and for selecting the best simulation parameters for ...