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- W2040676811 abstract "In this contribution we report on a study of equilibrium configuration of a cholesterol molecule at <i>300 K</i> by two methods: classical molecular dynamics and new molecular dynamics with charges at bonds. Comparison of the results obtained by both methods is given. Electron correlation is taken into consideration in the new molecular dynamics. As a result the molecule becomes more rigid. We have considered thoroughly the principal ideas on which the new molecular dynamics model is based. It is shown that electron and ion dynamics are incorporated in the new model on equal terms, whereas <i>ab initio</i> molecular dynamics models giving preference to ion dynamics consider in reality not electron dynamics but electron statics." @default.
- W2040676811 created "2016-06-24" @default.
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- W2040676811 date "2005-04-29" @default.
- W2040676811 modified "2023-09-27" @default.
- W2040676811 title "Configuration of cholesterol and new molecular dynamics model of charges at bonds" @default.
- W2040676811 doi "https://doi.org/10.1117/12.619493" @default.
- W2040676811 hasPublicationYear "2005" @default.
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