Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations
Songyuan Yao, Richard Van, Xiaoliang Pan, Ji Hwan Park, Yuezhi Mao, Jingzhi Pu, Ye Mei, Yihan Shao
Abstract
-QM MD simulations. Such ML-based implicit solvent models for QM calculations are cost-effective in both the training stage, where the use of ASEC reduces the number of data points to be labelled, and the inference stage, where the MLP can be evaluated at a relatively small additional cost on top of the QM calculation of the solute.
Topics & Concepts
Molecular dynamicsSolventAqueous solutionDipeptideDynamics (music)Computer scienceChemistryComputational chemistryOrganic chemistryAmino acidPhysicsBiochemistryAcousticsMachine Learning in Materials ScienceProtein Structure and DynamicsComputational Drug Discovery Methods