Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning
Zheng Cheng, Jiahui Du, Lei Zhang, Jing Ma, Wei Li, Shuhua Li
Abstract
MD simulations. In addition, with the training set generated from GEBF-GAP, we also demonstrate that GEBF-ML force fields constructed by neural network (NN) methods can also show QM quality. Therefore, the present work provides an efficient and systematic way to build QM quality force fields for biological systems.
Topics & Concepts
Force field (fiction)van der Waals forceComputer scienceDihedral angleGaussianQuantumAb initioStatistical physicsPhysicsQuantum mechanicsArtificial intelligenceMoleculeHydrogen bondProtein Structure and DynamicsMachine Learning in Materials ScienceMass Spectrometry Techniques and Applications