Quantum simulation of a hydrated noradrenaline analog with the torsional path integral method.
An extended version of the torsional path integral Monte Carlo (TPIMC) method is presented and shown to be useful for studying the conformation of flexible molecules in solvated clusters. The new technique is applied to the hydrated clusters of the 2-amino-1-phenyl-ethanol (APE) molecule. APE + nH2O...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2006
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