Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry

1st Edition - October 1, 2007

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  • Editors: David Spellmeyer, Ralph Wheeler
  • eBook ISBN: 9780080552774

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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.In Volume 3, topics covered include Simulation Methodologies (Carlos Simmerling), Biological and Biophysical Applications (Heather Carlson), Chemical Education (Theresa Zielinski), Materials and Polymers (Jeffry Madura), Quantum Chemistry (T. Daniel Crawford), and Emerging Technologies (Wendy Cornell). With this volume we extend the practice of cumulative indexing of both the current and past editions in order to provide easy identification of past reports.

Key Features

* Broad coverage of computational chemistry and up-to-date information
* Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings
* Each chapter reviews the most recent literature on a specific topic of interest to computational chemists


Researchers and students interested in computational chemistry

Table of Contents

  • Simulation Methodologies- CarlosSimmerling

    Chapter 1 Molecular Simulations of pH-Mediated Biological Processes
    Jana Khandogin and Charles L. Brooks, III

    Chapter 2 Extending Atomistic Time Scale Simulations by Optimization of the Action
    A. S. Clarke, S. M. Hamm and A. E. Cárdenas

    Chapter 3 Fishing for Functional Motions with Elastic Network Models
    A.J. Rader

    Chapter 4 Alchemical Free Energy Calculations: Ready for Prime Time?
    Michael R. Shirts, David L. Mobley and John D. Chodera

    Biological and Biophysical – Heather A. Carlson

    Chapter 5 Linear Quantitative Structure-Activity Relationships for the Interaction of Small Molecules with Human Cytochrome P450 Isoenzymes
    Thomas Fox and Jan M. Kriegl

    Chemical Education – Theresa Julia Zielinski

    Chapter 6 Observations on Crystallographic Education
    Phillip E. Fanwick

    Chapter 7 Achieving a Holistic Web in the Chemistry Curriculum
    Henry S. Rzepa

    Materials and Polymers – Jeffry D. Madura

    Chapter 8 The Role of Long-time Correlation in Dissipative Adsorbate Dynamics on Metal Surfaces
    Jeremy M. Moix and Rigoberto Hernandez

    Quantum Chemistry - T. Daniel Crawford

    Chapter 9 An Active Database Approach to Complete Rotational-Vibrational Spectra of Small Molecules
    Attila G. Császár, Gábor Czakó, Tibor Furtenbacher,and Edit Mátyus

    Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions
    Mark S. Gordon and Lyudmilla Slipchenko, Hui Li and Jan H. Jensen

    Chapter 11 Gaussian Basis Sets Exhibiting Systematic Convergence to the Complete Basis Set Limit
    Kirk A. Peterson

    Emerging Technologies – Wendy D. Cornell

    Chapter 12 Principles of G-Protein Coupled Receptor Modeling for Drug Discovery
    Irache Visiers

Product details

  • No. of pages: 254
  • Language: English
  • Copyright: © Elsevier Science 2007
  • Published: October 1, 2007
  • Imprint: Elsevier Science
  • eBook ISBN: 9780080552774

About the Editors

David Spellmeyer

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.

Affiliations and Expertise

Department of Pharmaceutical Chemistry, School of Pharmacy, University of California San Francisco, San Francisco, CA, USA

Ralph Wheeler

Affiliations and Expertise

Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA

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