Annual Reports in Computational Chemistry, Vol. 1

David C. Spellmeyer (Ed.)978-0-444-51857-6

Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a ‘must’ for researchers and students wishing to stay up-to-date on current developments in computational chemistry.

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Table of contents :
Content:
Chapter 1 An Introduction to the State of the Art in Quantum Chemistry Review Article
Pages 3-17
Frank Jensen

Chapter 2 Time-Dependent Density Functional Theoryin Quantum Chemistry Review Article
Pages 19-30
Filipp Furche, Kieron Burke

Chapter 3 Computational Thermochemistry: A Brief Overview of Quantum Mechanical Approaches Review Article
Pages 31-43
Jan M.L. Martin

Chapter 4 Bond Breaking in Quantum Chemistry Review Article
Pages 45-56
C.David Sherrill

Chapter 5 A Review of the TIP4P, TIP4P-Ew, TIP5P, and TIP5P-E Water Models Review Article
Pages 59-74
Thomas J. Dick, Jeffry D. Madura

Chapter 6 Molecular Modeling and Atomistic Simulation of Nucleic Acids Review Article
Pages 75-89
Thomas E. Cheatham III

Chapter 7 Empirical Force Fields for Proteins: Current Status and Future Directions Review Article
Pages 91-102
Alexander D. MacKerell Jr.

Chapter 8 Nonequilibrium Approaches to Free Energy Calculations Review Article
Pages 103-111
Adrian E. Roitberg

Chapter 9 Calculating Binding Free Energy in Protein–Ligand Interaction Review Article
Pages 113-130
Kaushik Raha, Kenneth M. Merz Jr.

Chapter 10 Computational Prediction of ADMET Properties: Recent Developments and Future Challenges Review Article
Pages 133-151
David E. Clark

Capter 11 Filtering in Drug Discovery Review Article
Pages 155-168
Christopher A. Lipinski

Chapter 12 Structure-Based Lead Optimization Review Article
Pages 169-183
Diane Joseph-McCarthy

Chapter 13 Targeting the Kinome with Computational Chemistry Review Article
Pages 185-202
Michelle L. Lamb

Chapter 14 Status of Research-Based Experiences for First- and Second-Year Undergraduate Students Review Article
Pages 205-214
Jeffrey D. Evanseck, Steven M. Firestine

Chapter 15 Crossing the Line: Stochastic Models in the Chemistry Classroom Review Article
Pages 215-220
Michelle M. Francl

Chapter 16 Simulation of Chemical Concepts, Systems and Processes Using Symbolic Computation Engines: From Computer-Assisted Problem-Solving Approach to Advanced Tools for Research Review Article
Pages 221-235
Jonathan Rittenhouse, Mihai Scarlete

Chapter 17 The Challenges in Developing Molecular Simulations of Fluid Properties for Industrial Applications Review Article
Pages 239-244
Raymond D. Mountain, Anne M. Chaka

Chapter 18 Computationally Assisted Protein Design Review Article
Pages 245-253
Sheldon Park, Jeffery G. Saven

Preface
Page xi

Index
Pages 255-262