Interpolation for molecular dynamics simulations: from ions in gas phase to proteins in solution
SCIE
SCOPUS
- Title
- Interpolation for molecular dynamics simulations: from ions in gas phase to proteins in solution
- Authors
- Rhee, Young Min; Park, Jae Woo
- Date Issued
- 2016-04-15
- Publisher
- John Wiley & Sons Inc.
- Abstract
- The interpolation technique has shown many promises for simulating chemical dynamics with quantum chemical accuracy at molecular mechanics speed. This is achieved by constructing analytic potential energy surfaces with quantum chemical information at multiple conformational points, without assuming any functional form for the potentials. Here, we briefly review the course the method was developed over the past few decades, with a special focus on the activities in Korea. We also describe its strengths and weaknesses toward describing condensed phase chemical dynamics with the present implementations. Perspectives for future developments toward increasing applicability are discussed as concluding remarks. (c) 2015 Wiley Periodicals, Inc.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/37986
- DOI
- 10.1002/QUA.25064
- ISSN
- 0020-7608
- Article Type
- Article
- Citation
- International Journal of Quantum Chemistry, vol. 116, no. 8, page. 573 - 577, 2016-04-15
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