Annual Reports in Computational Chemistry

by Ralph A. Wheeler

Overview

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.

Product Details

ISBN-13:	9780444594402
Publisher:	Elsevier Science
Publication date:	10/16/2012
Series:	Annual Reports in Computational Chemistry , #8
Pages:	208
Product dimensions:	5.90(w) x 8.90(h) x 1.30(d)

About the Author

David Spellmeyer is a Biotechnology Executive and Entrepreneur with over 30 years of broad experience in the life sciences industry. He is Principal at Interlaken Associates where he works closely with both early-stage companies and venture capital firms to build and lead strong pre-clinical R&D scientific teams focused on establishing scientific proof-of-concept for novel innovations. David is also an adjunct Associate Professor of Pharmaceutical Chemistry at the University of California San Francisco (UCSF). He has been actively involved in the entrepreneurship and innovation ecosystem supporting founders, students, post-docs, and faculty, serving as a mentor in programs at UCSF, California Life Sciences Institute’s FAST programs, California State University’s CSUPERB, UC Davis MentorNet, and as a reviewer for NIH SBIR/STTR Study Sections. David has recently served as CSO at Circle Pharma, an Executive-in-Residence at Pandect Biosciences, head of Quality for a diagnostics company, and an executive advisor for several startups. Prior to building Interlaken Associates, he held positions at DuPont Pharma (BMS), Chiron (Novartis), Signature BioScience, Nodality, and IBM Research. David works very closely with business development teams and has completed over 20 non-dilutive strategic corporate partnerships, several mergers, acquisitions, and joint ventures and participated in several rounds of venture financing. He received his BS in computer science and chemistry from Purdue University and his PhD in theoretical organic chemistry from UCLA and completed his post-doctoral training in pharmaceutical chemistry at UCSF.

Table of Contents

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

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From the Publisher

Timely and critical reviews of important topics in computational chemistry