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Kinetics and Dynamics pp 137–155Cite as

Reactive Processes with Molecular Simulations

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Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 12))

Abstract

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.

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Authors and Affiliations

  1. Department of Chemistry, University of Basel, Klingelbergstr 80, Basel, CH 4056, Switzerland

    Sabyashachi Mishra & Markus Meuwly

Authors
  1. Sabyashachi Mishra
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  2. Markus Meuwly
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Correspondence to Markus Meuwly .

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Editors and Affiliations

  1. Inst. Applied Radiation Chemistry, Dept. Chemistry, Technical University of Lodz, Zeromskiego 116, Lodz, 90-924, Poland

    Piotr Paneth

  2. Inst. Applied Radiation Chemistry, Dept. Chemistry, Technical University of Lodz, Zeromskiego 116, Lodz, 90-924, Poland

    Agnieszka Dybala-Defratyka

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Mishra, S., Meuwly, M. (2010). Reactive Processes with Molecular Simulations. In: Paneth, P., Dybala-Defratyka, A. (eds) Kinetics and Dynamics. Challenges and Advances in Computational Chemistry and Physics, vol 12. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-3034-4_5

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