High-Temperature Simulation of Dynamics of Cyclohexane

概要

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The dynamic behaviors of the cyclohexane molecule have been simulated by normal- and high-temperature molecular dynamics calculation. At 1000 K, all of the well-known conversion processes and equilibria between conformers (chair form inversion, boat-chair conversion and pseudorotation) were fully reproduced in the trajectories within a practical simulation time, 50 ps, whereas at normal temperature (300 K), these conversions scarcely occurred even during an extraodinarily long simulation time, 100 ns. The calculated structures and relative stabilities of conformers agreed well with the experimental data. These satisfactory results with this well-studied molecule imply applicability of unrealistically high-temperature simulation to the prediction of dynamic behaviors of other molecules.
社団法人日本薬学会の論文
1994-06-15