Interpolation for molecular dynamics simulations: from ions in gas phase to proteins in solution

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Title
Interpolation for molecular dynamics simulations: from ions in gas phase to proteins in solution
Author(s)
Young Min Rhee; Jae Woo Park
Publication Date
2016-04
Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.116, no.8, pp.573 - 577
Publisher
WILEY-BLACKWELL
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://pr.ibs.re.kr/handle/8788114/5022
ISSN
0020-7608
Appears in Collections:
Center for Self-assembly and Complexity(복잡계 자기조립 연구단) > Journal Papers (저널논문)
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