Methods for Classical-Mechanical Molecular Simulation in Chemistry: Achievements, Limitations, Perspectives.

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DOI:10.1021/acs.jcim.4c00823
作者：Wilfred F van Gunsteren,?Chris Oostenbrink
文献类型：期刊论文
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American Chemical Society (ACS)

Abstract：More than a half century ago it became feasible to simulate, using classical-mechanical equations of motion, the dynamics of molecular systems on a computer. Since then classical-physical mo

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