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PyMM: An Open-Source Python Program for QM/MM Simulations Based on the Perturbed Matrix Method

[Image: see text] Quantum mechanical/molecular mechanics (QM/MM) methods are important tools in molecular modeling as they are able to couple an extended phase space sampling with an accurate description of the electronic properties of the system. Here, we describe a Python software package, called...

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Detalles Bibliográficos
Autores principales:	Chen, Cheng Giuseppe, Nardi, Alessandro Nicola, Amadei, Andrea, D’Abramo, Marco
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9835827/ https://www.ncbi.nlm.nih.gov/pubmed/36378163 http://dx.doi.org/10.1021/acs.jctc.2c00767

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