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ChemInform Abstract: The Role and Perspective of ab initio Molecular Dynamics in the Study of Biological Systems

✍ Scribed by Paolo Carloni; Ursula Rothlisberger; Michele Parrinello


Publisher
John Wiley and Sons
Year
2010
Weight
24 KB
Volume
33
Category
Article
ISSN
0931-7597

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✍ Frank Terstegen; Emily A. Carter; Volker Buss πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 182 KB πŸ‘ 1 views

Ab initio molecular dynamics at the RHFr3-21G level have been ## Ž . performed to study interconversion pathways bond rotation and ring inversion of the protonated ␀-ionone Schiff base. Starting with different stationary points on the Born᎐Oppenheimer potential energy surface, the trajectories ar