Quantum mechanical scoring for protein docking
- Authors
- Cho, Art E.; Chung, Jae Yoon; Kim, Minsup; Park, Kichul
- Issue Date
- 7-10월-2009
- Publisher
- AMER INST PHYSICS
- Citation
- JOURNAL OF CHEMICAL PHYSICS, v.131, no.13
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF CHEMICAL PHYSICS
- Volume
- 131
- Number
- 13
- URI
- https://scholar.korea.ac.kr/handle/2021.sw.korea/119121
- DOI
- 10.1063/1.3239504
- ISSN
- 0021-9606
- Abstract
- We develop a docking protocol based on quantum mechanical/molecular mechanical calculations in which quantum mechanical energy is used as scoring. We test the protocol with three groups of examples with various binding site characteristics. The new docking method performs as well as or better than conventional docking methods in all three groups. In particular, for proteins with primarily hydrophobic binding sites, structural motifs with possible pi-pi interactions are often found and it is shown that these can be better modeled with quantum mechanical scoring docking than force field based methods. It seems that the new method performs in such cases to a great accuracy. (C) 2009 American Institute of Physics. [doi:10.1063/1.3239504]
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Collections - Graduate School > Department of Biotechnology and Bioinformatics > 1. Journal Articles
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