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A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein

A force balanced generalized molecular fractionation with conjugate caps (FB-GMFCC) method is proposed for ab initio molecular dynamic simulation of proteins. In this approach, the energy of the protein is computed by a linear combination of the QM energies of individual residues and molecular fragm...

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Detalles Bibliográficos
Autores principales:	Xu, Mingyuan, Zhu, Tong, Zhang, John Z. H.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5989690/ https://www.ncbi.nlm.nih.gov/pubmed/29900167 http://dx.doi.org/10.3389/fchem.2018.00189

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