Journal of chemical information and modelingMolecular Dynamics SimulationThermodynamicsMuramidaseProtein FoldingBenzene
A Hybrid OPES-eABF Framework for Efficient Exploration and Data-Driven Collective Variable Discovery in Complex Free-Energy Landscapes.
Gourav Chakraborty, Niladri Patra
Published: 202610.1021/acs.jcim.5c02158
Abstract
Molecular dynamics (MD) simulations are powerful tools for studying biomolecular systems, but they are fundamentally limited by accessible time scales, making the study of rare events such as protein folding or ligand unbinding computationally challe…
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