Computational Chemistry

Content: 
Annual Reports in Computational Chemistry Volume 7
Page i

Annual Reports in Computational Chemistry
Page iii

Copyright
Page iv

Contents
Pages v-viii

Contributors
Pages ix-xi
Ahmet Altun, R.J. Bartlett, Christina Bergonzo, Anthony R. Braun, E.J. Bylaska, T. Daniel Crawford, W.A. de Jong, E. Deumens, Jens Erik Nielsen, Ryan C. Fortenberry, N. Govind, Sikander Hayat, Volkhard Helms, N. Jindal, Michael A. Johnston, K. Kowalski, V.F. Lotrich, Jeffry D. Madura, Bonnie A. Merchant, Jennifer Metzger,  et al.

Preface
Page xiii

RETRACTED: Chapter 1 - Potential Landscape and Flux Framework of Nonequilibrium Biological Networks
Pages 3-37
Jin Wang

Chapter 2 - Predicting Structural and Functional Properties of Membrane Proteins from Protein Sequence
Pages 39-64
Jennifer Metzger, Nadine S. Schaadt, Sikander Hayat, Volkhard Helms

Chapter 3 - A Review of Coarse-Grained Molecular Dynamics Techniques to Access Extended Spatial and Temporal Scales in Biomolecular Simulations
Pages 67-87
Bonnie A. Merchant, Jeffry D. Madura

Chapter 4 - An Overview of String-Based Path Sampling Methods
Pages 89-97
Christina Bergonzo, Carlos Simmerling

Chapter 5 - Constructing and Evaluating Predictive Models for Protein Biophysical Characteristics
Pages 101-124
Michael A. Johnston, Jens Erik Nielsen

Chapter 6 - Extracting Experimental Measurables from Molecular Dynamics Simulations of Membranes
Pages 125-150
Anthony R. Braun, Jonathan N. Sachs

Chapter 7 - Advances in Scalable Computational Chemistry: NWChem
Pages 151-177
T.P. Straatsma, E.J. Bylaska, H.J.J. van Dam, N. Govind, W.A. de Jong, K. Kowalski, M. Valiev

Chapter 8 - The Super Instruction Architecture: A Framework for High-Productivity Parallel Implementation of Coupled-Cluster Methods on Petascale Computers
Pages 179-191
Erik Deumens, Victor F. Lotrich, Ajith S. Perera, Rodney J. Bartlett, Nakul Jindal, Beverly A. Sanders

Chapter 9 - Electronically Excited States in Interstellar Chemistry
Pages 195-214
Ryan C. Fortenberry, T. Daniel Crawford

Chapter 10 - Computational Chemistry of Vision in Vertebrates and Invertebrates
Pages 215-233
Sivakumar Sekharan, Ahmet Altun, Keiji Morokuma

Chapter 11 - A Class Project Combining Organic Chemistry, Quantum Chemistry, and Statistics
Pages 237-249
Michael Simons, Ashley Topper, Benjamin Sutherland, Paul G. Seybold

Subject Index
Pages 251-261

Cumulative Index Vols 1–7
Pages 263-274