Molecular Mechanics and Modeling

Priscilla Watkins (Editor)

Series: Chemistry Research and Applications
BISAC: SCI013000

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This book focuses on the latest developments in molecular mechanics and modeling research. Included in this book are chapters reviewing the progress of the bridging cell method (BCM) in its formulation and its nanostructure and material modeling applications; an analysis of the reaction selectivity of alanine racemase mutants; and a step-wise process for inferring the stereo structure of proteins constructed using related stereo structures. Lastly, molecular mechanics based models have proven to provide a representation of average carbon porosity and enable computational estimates of molecule-surface interaction energies. In the last chapter, the authors focus on graphene layer pore models for molecule-surface binding energies.
(Imprint: Nova)

Preface

Chapter 1
Finite Element Based Multiscale Modeling using the Bridging Cell Method
(Vincent Iacobellis and Kamran Behdinan, Department of Mechanical & Industrial Engineering, University of Toronto, Toronto, ON, Canada)

Chapter 2
Basic Properties of a Molecular Mechanics Program and the Generation of Unknown Stereo Structures of Proteins for Quantitative Analysis of Enzyme Reactions
(Toshihiko Hanai, Health Research Foundation, Research Institute for Production Development, Sakyo-ku, Kyoto, Japan)

Chapter 3
Quantitative in Silico Analysis of Alanine Racemase Reactivity
(Toshihiko Hanai, Health Research Foundation, Research Institute for Production Development, Sakyo-ku, Kyoto, Japan)

Chapter 4
Graphene Layer Pore Models for Molecule-Surface Binding Energies
(Thomas R. Rybolt, Miranda C. Trentle, Matthew J. Rice, Howard E. Thomas, Department of Chemistry, University of Tennessee at Chattanooga, Chattanooga, Tennessee, USA, and others)

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