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A Simulation Strategy for the Atomistic Modeling of Flexible Molecules Covalently Tethered to Rigid Surfaces: Application to Peptides

A computational strategy to model flexible molecules tethered to a rigid inert surface is presented. The strategy is able to provide uncorrelated relaxed microstructures at the atomistic level. It combines an algorithm to generate molecules tethered to the surface without atomic overlaps, a method t...

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Detalhes bibliográficos
Publicado no:J Comput Chem
Main Authors: CURCÓ, DAVID, ZANUY, DAVID, NUSSINOV, RUTH, ALEMÁN, CARLOS
Formato: Artigo
Idioma:Inglês
Publicado em: 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8237343/
https://ncbi.nlm.nih.gov/pubmed/20806264
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21647
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