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Automatically Constructed Neural Network Potentials for Molecular Dynamics Simulation of Zinc Proteins

The development of accurate and efficient potential energy functions for the molecular dynamics simulation of metalloproteins has long been a great challenge for the theoretical chemistry community. An artificial neural network provides the possibility to develop potential energy functions with both...

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Detalhes bibliográficos
Publicado no:Front Chem
Main Authors: Xu, Mingyuan, Zhu, Tong, Zhang, John Z. H.
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8249736/
https://ncbi.nlm.nih.gov/pubmed/34222200
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2021.692200
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