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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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Pubblicato in:J Comput Chem
Autori principali: CURCÓ, DAVID, ZANUY, DAVID, NUSSINOV, RUTH, ALEMÁN, CARLOS
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2010
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Accesso online: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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