Reactive Processes with Molecular Simulations

  • Sabyashachi Mishra
  • Markus MeuwlyEmail author
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 12)


Describing chemical reactions is one of the most challenging aspects of current computational approaches to chemistry. In this chapter established (EVB, ReaxFF) and novel (MMPT, ARMD) approaches are discussed that allow to study bond forming and bond breaking processes in a variety of chemical and biological environments. Particular emphasis is put on methods that enable investigating the dynamics of chemical reactions. For MMPT and ARMD methods, a number of model studies are discussed in more detail. They include the kinetics of NO rebinding to Myoglobin and the conformational transition in Neuroglobin which explores the full functionality of ARMD. The chapter closes with an outlook of possible generalizations of the methods discussed.


Reactive Molecular Dynamics Proton Transfer Ligand Binding in Heme Proteins NO Detoxification 


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Copyright information

© Springer Netherlands 2010

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of BaselBaselSwitzerland

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