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Informationen zum Autor ABBY L. PARRILL, Ph.D., is a Professor in the Department of Chemistry at the University of Memphis, TN. Her research interests are in bioorganic chemistry, protein modeling, and rational ligand design and synthesis. KENNY B. LIPKOWITZ, Ph.D., was one of the founding co-editors of Reviews in Computational Chemistry. He spent 28 years as an academician and then moved to the Office of Naval Research where he is a Program Manager in Computer-Aided Materials Design. Klappentext A VALUABLE REFERENCE TO THE METHODS AND TECHNIQUES IN COMPUTATIONAL CHEMISTRY Reviews in Computational Chemistry, Volume 31 brings together in one book a collection of writings from noted authorities in the field. Volume 31 is designed for use by both those new to the field and for seasoned researchers to aid them in selecting and applying new computational chemistry methods to their own research problems. The book's tutorial-style chapters provide both mini-tutorials for novices as well as critical literature reviews highlighting advanced applications. Two themes connect many of the chapters: modeling of soft matter systems such as polymers and proteins and the first principle methods necessary for modeling chemical reactions. The contributors cover a wealth of topics centered on molecular modeling, such as modeling mechanochemical processes and protein internal energy transfer networks, lattice Boltzmann simulations, ab initio potential energy surface construction, catalyst optimization, and uncertainty quantification. This important resource: Offers a guide to the both the background and theory and the strategies for using methods correctly Includes information on the pitfalls to avoid, applications, and references Presents a detailed subject index to help quickly discover particular topics Uses a tutorial manner and non-mathematical style, that helps to access computational methods outside one's immediate area of expertise Written for computational chemists, theoretical chemists, pharmaceutical chemists, biological chemists, chemical engineers, and others. Reviews in Computational Chemistry, Volume 31 is an essential guide to the modeling of soft manner systems and explains the principle methods needed for modeling chemical reactions. Inhaltsverzeichnis List of Contributors ix Preface xi Contributors to Previous Volumes xv 1 Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction 1 Ulf D. Schiller and Olga Kuksenok Introduction 1 The Lattice Boltzmann Equation: A Modern Introduction 4 A Brief History of the LBM 5 The Lattice Boltzmann Equation 7 The Fluctuating Lattice Boltzmann Equation 23 Boundary Conditions 25 Fluid-Particle Coupling 30 LBM for Multiphase Fluids 37 Governing Continuum Equations 37 Lattice Boltzmann Algorithm for Binary Fluid: Free-Energy Approach 42 Minimizing Spurious Velocities 47 Conclusions 50 References 51 2 Mapping Energy Transport Networks in Proteins 63 David M. Leitner and Takahisa Yamato Introduction 63 Thermal and Energy Flow in Macromolecules 65 Normal Modes of Proteins 65 Simulating Energy Transport in Terms of Normal Modes 69 Energy Diffusion in Terms of Normal Modes 70 Energy Transport from Time Correlation Functions 73 Energy Transport in Proteins is Inherently Anisotropic 75 Locating Energy Transport Networks 77 Communication Maps 77 CURrent calculations for Proteins (CURP) 80 Applications 83 Communication Maps: Illustrative Examples 83 CURP: Illustrative Examples 89 Future Directions 98 Summary 99 Acknowledgments 100 References 100 3 Uncertainty Quantification for Molecular Dynamics 115 Paul N. Patrone ...
