PMFF: Development of a Physics-Based Molecular Force Field for Protein Simulation and Ligand Docking
- Authors
- Hwang, Sung Bo; Lee, Chang Joon; Lee, Sehan; Ma, Songling; Kang, Young-Mook; Cho, Kwang Hwi; Kim, Su-Yeon; Kwon, Oh Young; Yoon, Chang No; Kang, Young Kee; Yoon, Jeong Hyeok; Nam, Ky-Youb; Kim, Seong-Gon; In, Youngyong; Chai, Han Ha; Acree, William E., Jr.; Grant, J. Andrew; Gibson, Ken D.; Jhon, Mu Shik; Scheraga, Harold A.; No, Kyoung Tai
- Issue Date
- Feb-2020
- Publisher
- AMER CHEMICAL SOC
- Citation
- JOURNAL OF PHYSICAL CHEMISTRY B, v.124, no.6, pp.974 - 989
- Journal Title
- JOURNAL OF PHYSICAL CHEMISTRY B
- Volume
- 124
- Number
- 6
- Start Page
- 974
- End Page
- 989
- URI
- http://scholarworks.bwise.kr/ssu/handle/2018.sw.ssu/35528
- DOI
- 10.1021/acs.jpcb.9b10339
- ISSN
- 1520-6106
- Abstract
- The physics-based molecular force field (PMFF) was developed by integrating a set of potential energy functions in which each term in an intermolecular potential energy function is derived based on experimental values, such as the dipole moments, lattice energy, proton transfer energy, and X-ray crystal structures. The term "physics-based" is used to emphasize the idea that the experimental observables that are considered to be the most relevant to each term are used for the parameterization rather than parameterizing all observables together against the target value. PMFF uses MM3 intramolecular potential energy terms to describe intramolecular interactions and includes an implicit solvation model specifically developed for the PMFF. We evaluated the PMFF in three ways. We concluded that the PMFF provides reliable information based on the structure in a biological system and interprets the biological phenomena accurately by providing more accurate evidence of the biological phenomena.
- Files in This Item
- There are no files associated with this item.
- Appears in
Collections - College of Natural Sciences > School of Systems and Biomedical Science > 1. Journal Articles
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.