A Machine Learning Force Field for Bio-Macromolecular Modeling Based on Quantum Chemistry-Calculated Interaction Energy Datasets

Accurate energy data from noncovalent interactions are essential for constructing force fields for molecular dynamics simulations of bio-macromolecular systems. There are two important practical issues in the construction of a reliable force field with the hope of balancing the desired chemical accu...

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Autors principals:	Zhen-Xuan Fan, Sheng D. Chao
Format:	Artigo
Idioma:	Inglês
Publicat:	MDPI AG 2024-01-01
Col·lecció:	Bioengineering
Matèries:	noncovalent interactions machine learning force fields symmetry-adapted perturbation theory ab initio energy datasets artificial intelligence
Accés en línia:	https://www.mdpi.com/2306-5354/11/1/51
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