Conformational Sampling of Oligosaccharides Using Hamiltonian Replica Exchange with Two-Dimensional Dihedral Biasing Potentials and the Weighted Histogram Analysis Method (WHAM)

Oligosaccharides and polysaccharides exert numerous functional roles in biology through their structural diversity and conformational properties. To investigate their conformational properties using computational methods, Hamiltonian replica exchange (H-REX) combined with two-dimensional grid-based...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Yang, Mingjun, MacKerell, Alexander D.
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
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Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4334390/
https://ncbi.nlm.nih.gov/pubmed/25705140
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500993h
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