Enhanced free-energy calculation using multiscale simulation |
| |
Authors: | Shimoyama Hiromitsu Yonezawa Yasushige Nakamura Haruki |
| |
Institution: | Laboratory of Protein Informatics, Research Center for Structural Biology Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka 565-0871, Japan. shimoyama@protein.osaka-u.ac.jp |
| |
Abstract: | We propose a multiscale simulation method combining the efficiency of a coarse-grained model (CGM) and the accuracy of an all-atom model (AAM) for free-energy landscape calculation of protein systems. A protein's conformation space is quickly searched first using CGM. Then the obtained information is incorporated into AAM simulations. The free-energy landscape is subsequently obtained from AAM simulations. This method was tested on chignolin folding. The results demonstrated that the computational time was reduced by as much as 90%. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|