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Water Simulation Method Based on BPNN Response and Analytic Geometry

โœ Scribed by Zhiming Zhang; Xiaoyan Wang; Yang Ou


Book ID
116845835
Publisher
Elsevier
Year
2010
Weight
302 KB
Volume
2
Category
Article
ISSN
1878-0296

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In this work, we present a way to exploit the data from molecular dynamics (MD) simulations in order to obtain the solvation response in polar solvents. We show how simulations of SPC/E water can be used in combination with a continuum model for solvation dynamics which allows a molecular, quantum m