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Development and Validation of a DFT-Based Force Field for a Hydrated Homoalanine Polypeptide

[Image: see text] A new force field has been created for simulating hydrated alanine polypeptides using the adaptive force matching (AFM) method. Only density functional theory calculations using the Perdew–Burke–Ernzerhof exchange–correlation functional and the D3 dispersion correction were used to...

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Detalles Bibliográficos
Autores principales:	Yuan, Ying, Ma, Zhonghua, Wang, Feng
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7899179/ https://www.ncbi.nlm.nih.gov/pubmed/33555880 http://dx.doi.org/10.1021/acs.jpcb.0c11618

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