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Chapter Two – Empirical Force Fields for Mechanistic Studies of Chemical Reactions in Proteins

Das, A. K. and Meuwly, M.. (2016) Chapter Two – Empirical Force Fields for Mechanistic Studies of Chemical Reactions in Proteins. Methods in Enzymology, 577. pp. 31-55.

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Official URL: http://edoc.unibas.ch/53180/

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Abstract

Following chemical reactions in atomistic detail is one of the most challenging aspects of current computational approaches to chemistry. In this chapter the application of adiabatic reactive MD (ARMD) and its multistate version (MS-ARMD) are discussed. Both methods allow to study bond-breaking and bond-forming processes in chemical and biological processes. Particular emphasis is put on practical aspects for applying the methods to investigate the dynamics of chemical reactions. The chapter closes with an outlook of possible generalizations of the methods discussed.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Publisher:Elsevier
ISSN:0076-6879
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:25 Jan 2017 11:59
Deposited On:25 Jan 2017 11:58

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