Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...
Machine learning is rapidly transforming molecular dynamics simulations by enabling the construction of highly accurate interatomic potentials derived from high‐level quantum calculations. This ...
Configurational entropy quantifies the number of accessible molecular arrangements within a system and is a critical parameter in understanding thermodynamic properties, binding affinities and ...
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