Atomistic simulations of reactive processes in the gas- and condensed-phase

Abstract

This review focuses on force-field-based approaches to investigate – through computer simulations – reactive processes in chemical and biological systems. Both, reactions in the gas-phase and in condensed-phase environments are discussed and opportunities and the potential for further developments are pointed out. Where available, results are compared with alternative methods and the advantages and drawbacks of the methods are compared. Particular applications include vibrationally and electronically induced (photo)dissociation of small molecules, proton transfer in the gas- and condensed phase and ligand un- and re-binding in proteins.

Keywords:

• Molecular Dynamics
• Reactive MD
• Force Field
• Proton Transfer
• Ligand Binding

Acknowledgements

We gratefully acknowledge continued financial support from the Schweizerischer Nationalfonds through grant 200021-117810 and the NCCR MUST. Generous allocation of computing time at the CSCS in Manno, Switzerland, is acknowledged.