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Reaction coordinates of biomolecular isomerization

Transition path sampling has been applied to the molecular dynamics of the alanine dipeptide in vacuum and in aqueous solution. The analysis shows that more degrees of freedom than the traditional dihedral angles, φ and ψ, are necessary to describe the reaction coordinates for isomerization of this...

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Detalhes bibliográficos
Main Authors: Bolhuis, Peter G., Dellago, Christoph, Chandler, David
Formato: Artigo
Idioma:Inglês
Publicado em: The National Academy of Sciences 2000
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC18527/
https://ncbi.nlm.nih.gov/pubmed/10801977
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