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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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Vydáno v:Front Chem
Hlavní autoři: Xu, Mingyuan, Zhu, Tong, Zhang, John Z. H.
Médium: Artigo
Jazyk:Inglês
Vydáno: Frontiers Media S.A. 2021
Témata:
On-line přístup: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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