A modified PATH algorithm rapidly generates transition states comparable to those found by other well established algorithms

PATH rapidly computes a path and a transition state between crystal structures by minimizing the Onsager-Machlup action. It requires input parameters whose range of values can generate different transition-state structures that cannot be uniquely compared with those generated by other methods. We ou...

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Detalles Bibliográficos
Autores principales: Chandrasekaran, Srinivas Niranj, Das, Jhuma, Dokholyan, Nikolay V., Carter, Charles W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Crystallographic Association 2016
Materias:
SPECIAL TOPIC: PROTEIN DYNAMICS
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4769271/
https://www.ncbi.nlm.nih.gov/pubmed/26958584
http://dx.doi.org/10.1063/1.4941599

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