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Interpolation for molecular dynamics simulations: from ions in gas phase to proteins in solution
Author(s) -
Rhee Young Min,
Park Jae Woo
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25064
Subject(s) - interpolation (computer graphics) , molecular dynamics , quantum chemical , gas phase , focus (optics) , statistical physics , chemical dynamics , ion , strengths and weaknesses , dynamics (music) , chemistry , chemical physics , computer science , computational chemistry , physics , molecule , quantum mechanics , classical mechanics , motion (physics) , philosophy , epistemology , acoustics , optics
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. © 2015 Wiley Periodicals, Inc.