Automated Exploration of Free Energy Landscapes Based on Umbrella Integration

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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Bibliographic Details
Main Authors: Yuki Mitsuta, Takashi Kawakami, Mitsutaka Okumura, Shusuke Yamanaka
Format: Article
Language:English
Published: MDPI AG 2018-03-01
Series:International Journal of Molecular Sciences
Subjects:
automated search
potential of mean force
umbrella integration
Online Access:http://www.mdpi.com/1422-0067/19/4/937
Description
Summary: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 applied this approach to the alanine dipeptide in solution and demonstrated that the equilibrium and the transition states were efficiently found in the ascending order of the PMF values.
ISSN:1422-0067

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