Annual Reports in Computational Chemistry: Volume 4

ISBN-13: 9780444532503 / Angielski / Twarda / 2008 / 272 str.

Ralph A. Wheeler; David C. Spellmeyer

Opis

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.

* Broad coverage of computational chemistry and up-to-date information
* Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings
* Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Spis treści

Section 1: Bioinformatics (Section Editor: Wei Wang)
1. Structural Perspectives on Protein Evolution - Eric Franzosa and Yu Xia
2. Predicting Selectivity and Druggability in Drug Discovery - Alan C. Cheng

Section 2: Biological Modeling (Section Editor: Nathan Barker)
3. Machine Learning for Protein Structure and Function Prediction - Robert Ezra Langlois and Hui Lu
4. Modeling Protein-Protein and Protein-Nucleic Acid Interactions: Structure, Thermodynamics, and Kinetics - Huan-Xiang Zhou, Sanbo Qin and Harianto Tjong
5. Analysing Protein NMR pH-titration Curves - Jens Erik Nielsen
6. Implicit Solvent Simulations of Biomolecules in Cellular Environments - Michael Feig, Seiichiro Tanizaki, and Maryam Sayadi

Section 3: Simulation Methodologies (Section Editor: Carlos Simmerling)
7. Implicit Solvent Models in Molecular Dynamics Simulations: A Brief Overview - Alexey Onufriev
8. Comparing MD Simulations and NMR Relaxation Parameters - Vance Wong and David A. Case