Theory and Applications of the Empirical Valence Bond Approach (eBook)

Lynn Kamerlin, Professor, Department of Cell and Molecular Biology, Uppsala University Professor Kamerlin is a full?Professor?of Structural Biology at Uppsala University, as well as an ERC Starting Independent Researcher and a Wallenberg Academy Fellow. She is also the current Chair of the Young Academy of Europe (YAE). Her research interests span theoretical physical organic chemistry, phosphate and sulfate chemistry, the mechanisms of enzyme reactivity, specificity, promiscuity and catalysis, and computational directed evolution. Fernanda Duarte, Department of Cell and Molecular Biology, Uppsala University Dr Duarte is the Newton Fellow at University of Oxford, UK. In November 2015, she was awarded a ?100,000 grant for research into Plagiarizing Proteins: In Silico Evolution of Catalysts for Selective Chemical Synthesis.

List of Contributors

Foreword
Arieh Warshel

Chapter 01. Modeling Chemical Reactions Using Empirical Force Fields
Tibor Nagy and Markus Meuwly

Chapter 02. Introduction to the Empirical Valence Bond Approach
Fernanda Duarte, Anna Pabis and Shina Caroline Lynn Kamerlin

Chapter 03. Using Empirical Valence Bond Constructs as Reference Potentials for High-Level Quantum Mechanical Calculations
Nikolay Plotnikov

Chapter 04. Empirical Valence Bond Methods for Exploring Reaction Dynamics in the Gas Phase and in Solution
Jeremy Harvey, Michael O'Connor and David Glowacki

Chapter 05. Empirical Valence Bond Models Based on Polarizable Force Fields for Infrared Spectroscopy
Florian Thaunay, Florent Calvo, Gilles Ohanessian and Carine Clavaguéra

Chapter 06. Empirical Valence Bond Simulations of Biological Systems
Avital Shurki

Chapter 07. The Empirical Valence Bond Approach as a Tool in the Design of Artificial Catalysts
Monika Fuxreiter and Letif Mones

Chapter 08. EVB Simulations of the Catalytic Activity of Monoamine Oxidases: From Chemical Physics to Neurodegeneration
Robert Vianello and Janez Mavri