GA-guided mD-VcMD: A genetic-algorithm-guided method for multi-dimensional virtual-system coupled molecular dynamics-Reference-Cited by-同舟云学术

GA-guided mD-VcMD: A genetic-algorithm-guided method for multi-dimensional virtual-system coupled molecular dynamics

Published:2020 Issue:0 Volume:17 Page:161-176
ISSN:2189-4779
Container-title:Biophysics and Physicobiology
language:en
Short-container-title:BIOPHYSICS

Author:

Higo Junichi¹,Kusaka Ayumi²,Kasahara Kota³,Kamiya Narutoshi¹,Hayato Itaya⁴,Qilin Xie⁵,Takahashi Takuya³,Fukuda Ikuo¹,Mori Kentaro¹,Hata Yutaka¹,Fukunishi Yoshifumi⁶

Affiliation:

1. Graduate School of Simulation Studies, University of Hyogo

2. Institute for Protein Research, Osaka University

3. College of Life Sciences, Ritsumeikan University

4. Graduate School of Life Sciences, Ritsumeikan University

5. College of Pharmaceutical Sciences, Ritsumeikan University

6. Cellular and Molecular Biotechnology Research Institute, National Institute of Advanced Industrial Science and Technology (AIST)

Publisher

Biophysical Society of Japan

Subject

General Medicine

Link

https://www.jstage.jst.go.jp/article/biophysico/17/0/17_BSJ-2020008/_pdf

Reference13 articles.

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3. [3] Higo, J., Dasgupta, B., Mashimo, T., Kasahara, K., Fukunishi, Y. & Nakamura, H. Virtual‐system‐coupled adaptive umbrella sampling to compute free‐energy landscape for flexible molecular docking. J. Comput. Chem. 36, 1489–1501 (2015). DOI: 10.1002/jcc.23948

4. [4] Higo, J., Kasahara, K., Dasgupta, B. & Nakamura, H. Enhancement of canonical sampling by virtual-state transitions. J. Chem. Phys. 146, 044104 (2017). DOI: 10.1063/1.4974087

5. [5] Paine, G. H. & Scheraga, H. A. Prediction of the native conformation of a polypeptide by a statistical-mechanical procedure. I. Backbone structure of enkephalin. Biopolymers 24, 1391–1436 (1985). DOI: 10.1002/bip.360240802

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