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Open AccessArticle

Automated Exploration of Free Energy Landscapes Based on Umbrella Integration

Graduate School of Science, Osaka University, Osaka 565-0871, Japan
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Int. J. Mol. Sci. 2018, 19(4), 937; https://doi.org/10.3390/ijms19040937
Received: 28 February 2018 / Revised: 19 March 2018 / Accepted: 21 March 2018 / Published: 21 March 2018
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. View Full-Text
Keywords: automated search; potential of mean force; umbrella integration automated search; potential of mean force; umbrella integration
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Mitsuta, Y.; Kawakami, T.; Okumura, M.; Yamanaka, S. Automated Exploration of Free Energy Landscapes Based on Umbrella Integration. Int. J. Mol. Sci. 2018, 19, 937.

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