Quantum simulation of a hydrated noradrenaline analog with the torsional path integral method.

Journal article

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 clusters with n = 0-4 are studied at 100 and 300 K using both classical and quantum simulations. Only at the lower temperature is the hydration number n found to impact the conformational distribu...

Expand abstract

Authors: Miller, T; Clary, D

• Journal: journal of physical chemistry. A
• Volume: 110
• Issue: 2
• Pages: 731-740
• Publication date: 2006-01-01
• DOI: 10.1021/jp055108l
• EISSN: 1520-5215
• ISSN: 1089-5639
• Language: English
• Keywords: Water; Models, Molecular; Temperature; Quantum Theory; Norepinephrine; Molecular Conformation; Monte Carlo Method