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Docking Flexible Peptide to Flexible Protein by Molecular Dynamics Using Two Implicit-Solvent Models: An Evaluation in Protein Kinase and Phosphatase Systems

Reliable prediction of protein-ligand docking pose requires proper account of induced fit effects. Treating both the ligand and the protein as flexible molecules is still challenging because many degrees of freedom are involved. Peptides are one type of ligands that are particularly difficult to stu...

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Detalhes bibliográficos
Main Authors: Huang, Zunnan, Wong, Chung F.
Formato: Artigo
Idioma:Inglês
Publicado em: 2009
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2785084/
https://ncbi.nlm.nih.gov/pubmed/19845408
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp907375b
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