Automated Exploration of Free Energy Landscapes Based on Umbrella Integration

We present a new approach for automated exploration of free energy landscapes on the basis of the umbrella integration (UI) method. The method to search points in the landscape relies on the normal distributions and gradients of the potential of mean force (PMF) obtained from UI calculations. We app...

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Detalles Bibliográficos
Autores principales: Mitsuta, Yuki, Kawakami, Takashi, Okumura, Mitsutaka, Yamanaka, Shusuke
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5979611/
https://www.ncbi.nlm.nih.gov/pubmed/29561821
http://dx.doi.org/10.3390/ijms19040937

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5979611/
https://www.ncbi.nlm.nih.gov/pubmed/29561821
http://dx.doi.org/10.3390/ijms19040937

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