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New developments in force fields for biomolecular simulations.

New developments in force fields for biomolecular simulations.
Author Information (click to view)

Nerenberg PS, Head-Gordon T,


Nerenberg PS, Head-Gordon T, (click to view)

Nerenberg PS, Head-Gordon T,

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Current opinion in structural biology 2018 02 2149() 129-138 pii S0959-440X(17)30160-4
Abstract

Biomolecular force field development has been instrumental in improving the predictive power of molecular simulations over the past four decades. More recently, the era of large quantitative experimental datasets and ubiquitous high performance computing power has enabled rapid progress in the field. In this review we summarize recent developments in all-atom protein, nucleic acid, and small molecule force fields, paying specific attention to developments in parameterization methods and improvements in the representations of nonbonded interactions that are critical for solving the challenging biophysical problems of the present. We also sketch out new avenues for force field development and grand challenge applications for the near future.

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