Journal of chemical theory and computationWaterPeptidesMolecular Dynamics SimulationThermodynamics
Toward Chemical Accuracy in Biomolecular Simulations through Data-Driven Many-Body Potentials: II. Polyalanine in Water.
Ruihan Zhou, Francesco Paesani
Published: 202510.1021/acs.jctc.5c01335
Abstract
Accurate modeling of biomolecular systems under physiological conditions requires potential energy functions (PEFs) that reliably capture many-body interactions both within the biomolecule and between the biomolecule and the surrounding aqueous envir…
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