Computational Biochemistry and Biophysics

Covering theoretical methods and computational techniques in biomolecular research, this book focuses on approaches for the treatment of macromolecules, including proteins, nucleic acids, and bilayer membranes. It uses concepts in free energy calculations, conformational analysis, reaction rates, and transition pathways to calculate and interpret biomolecular properties gleaned from computer-generated membrane simulations. It also demonstrates comparative protein structure modeling, outlines computer-aided drug design, discusses Bayesian statistics in molecular and structural biology, and examines the RISM-SCF/MCSCF approach to chemical processes in solution.

Oren M. Becker Department of Chemical Physics, School of Chemistry, Tel Aviv University, Israel Thomas A. Darden Laboratory of Structural Biology, National Institute of Environmental Health Sciences, National Institutes of Health, Research Triangle Park, North Carolina Roland L. Dunbrack, Jr. Institute for Cancer Research, Fox Chase Cancer Center, Philadelphia, Pennsylvania Andras Fiser Laboratories of Molecular Biophysics, The Rockefeller University, New York Steven Hayward School of Information Systems, University of East Anglia, Norwich, England Fumio Hirata Department of Theoretical Study, Institute for Molecular Science, Okazaki National Research Institutes, Japan Toshiko Ichiye School of Molecular Biosciences, Washington State University, Pullman Shigeki Kato Department of Chemistry, Kyoto University, Japan Paul D. Lyne Computer Aided Drug Design, Biogen, Inc., Cambridge, Massachusetts Alexander D. MacKerell, Jr. School of Pharmacy, University of Maryland, Baltimore Alexey K. Mazur Institut de Biologie Physico-Chimique, CNRS, Paris, France Francisco Melo Laboratories of Molecular Biophysics, The Rockefeller University, New York Michael Nilges Structural and Computational Biology Program, European Molecular Biology Laboratory, Heidelberg, Germany Lennart Nilsson Department of Biosciences at NOVUM, Karolinska Institutet, Huddinge, Sweden Benoit Roux Department of Biochemistry and Structural Biology, Weill Medical College of Cornell University, New York Andrej Sali Laboratories of Molecular Biophysics, The Rockefeller University, New York Roberto Sanchez Laboratories of Molecular Biophysics, The Rockefeller University, New York Hirofumi Sato Department of Theoretical Study, Institute for Molecular Science, Okazaki National Research Institutes, Japan Thomas Simonson Laboratory for Structural Biology and Genomics, Centre National de la Recherche Scientifique, Strasbourg, France Jeremy C. Smith Lehrstuhl fur Biocomputing, Interdisziplinares Zentrum fur Wissenschaftliches Rechnen der Universitat Heidelberg, Germany John E. Straub Department of Chemistry, Boston University, Massachusetts Seiichiro Ten-no Graduate School of Information Science, Nagoya University, Japan Douglas J. Tobias Department of Chemistry, University of California at Irvine Alexander Tropsha Laboratory for Molecular Modeling, University of North Carolina at Chapel Hill Owen A. Walsh Physical and Theoretical Chemistry Laboratory, Oxford University, England Masakatsu Watanabe Wavefunction, Inc., Irvine, California Weifan Zheng Laboratory for Molecular Modeling, University of North Carolina at Chapel Hill