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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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Bibliografische gegevens
Gepubliceerd in:Struct Dyn
Hoofdauteurs: Chandrasekaran, Srinivas Niranj, Carter, Charles W.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: American Crystallographic Association 2017
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Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5315668/
https://ncbi.nlm.nih.gov/pubmed/28289692
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4976142
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