Annual Reports in Computational Chemistry: Volume 8

ISBN-13: 9780444594402 / Angielski / Miękka / 2012 / 208 str.

Du Ralph A. Wheeler (Department of Chemistry & Biochemistry

Opis

Annual Reports in Computational Chemistry provides 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. 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 provides 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. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists

Spis treści

Section A: Quantum Chemistry (Section Editor: Gregory S. Tschumper)

1. A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table

David A. Dixon, David Feller and Kirk A. Peterson

2. Ab Initio Composite Approaches: Potential Energy Surfaces and Excited Electronic States

Wanyi Jiang and Angela K. Wilson

3. On The Orthogonality of Orbitals in Subsystem Kohn-Sham Density Functional Theory

Yuriy G. Khait and Mark R. Hoffmann

Section B: Biological Modeling (Section Editor: Nathan Baker)

4. Structural Models and Molecular Thermodynamics of Hydration of Ions and Small Molecules

David M. Rogers, Dian Jiao, Lawrence R. Pratt and Susan B. Rempe

5. A Review of Physics-Based Coarse-Grained Potentials for the Simulations of Protein Structure and Dynamics

Hujun Shen, Zhen Xia, Guohui Li and Pengyu Ren

Section C: Bioinformatics (Section Editor: Wei Wang)

6. Poisson-Boltzmann Implicit Solvation Models Qin Cai, Jun Wang, Meng-Juei Hsieh, Xiang Ye and Ray Luo