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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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Podrobná bibliografie
Vydáno v:Struct Dyn
Hlavní autoři: Chandrasekaran, Srinivas Niranj, Carter, Charles W.
Médium: Artigo
Jazyk:Inglês
Vydáno: American Crystallographic Association 2017
Témata:
On-line přístup: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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