Augmenting the anisotropic network model with torsional potentials improves PATH performance, enabling detailed comparison with experimental rate data

PATH algorithms for identifying conformational transition states provide computational parameters—time to the transition state, conformational free energy differences, and transition state activation energies—for comparison to experimental data and can be carried out sufficiently rapidly to use in t...

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Detalles Bibliográficos
Autores principales: Chandrasekaran, Srinivas Niranj, Carter, Charles W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Crystallographic Association 2017
Materias:
Transactions from the 66th Annual Meeting of the American Crystallographic Association (Aca)
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5315668/
https://www.ncbi.nlm.nih.gov/pubmed/28289692
http://dx.doi.org/10.1063/1.4976142

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5315668/
https://www.ncbi.nlm.nih.gov/pubmed/28289692
http://dx.doi.org/10.1063/1.4976142

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