Authors
Shuhei Kawamoto, Huihui Liu, Yusuke Miyazaki, Sangjae Seo, Mayank Dixit, Russell DeVane, Christopher MacDermaid, Giacomo Fiorin, Michael L Klein, Wataru Shinoda
Publication date
2022/4/12
Journal
Journal of Chemical Theory and Computation
Volume
18
Issue
5
Pages
3204-3217
Publisher
American Chemical Society
Description
A coarse-grained (CG) model for peptides and proteins was developed as an extension of the Surface Property fItting Coarse grAined (SPICA) force field (FF). The model was designed to examine membrane proteins that are fully compatible with the lipid membranes of the SPICA FF. A preliminary version of this protein model was created using thermodynamic properties, including the surface tension and density in the SPICA (formerly called SDK) FF. In this study, we improved the CG protein model to facilitate molecular dynamics (MD) simulations with a reproduction of multiple properties from both experiments and all-atom (AA) simulations. An elastic network model was adopted to maintain the secondary structure within a single chain. The side-chain analogues reproduced the transfer free energy profiles across the lipid membrane and demonstrated reasonable association free energy (potential of mean force) in …
Total citations
2022202320243125
Scholar articles
S Kawamoto, H Liu, Y Miyazaki, S Seo, M Dixit… - Journal of Chemical Theory and Computation, 2022