ANNUAL REPORTS IN COMPUTATIONA

Erscheinungsjahr 2010
ISBN: 978-0-444-53552-8
Verlag: Elsevier Science & Technology

Buch, Englisch, Band 6, 344 Seiten, Format (B × H): 150 mm x 224 mm, Gewicht: 458 g

Reihe: Annual Reports in Computational Chemistry

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

Zielgruppe

Researchers and students interested in computational chemistry

Autoren/Hrsg.

Wheeler, Ralph A.

Spellmeyer, David

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik

Inhaltsverzeichnis

Section A 1. Advancements in Molecular Dynamics Simulations of Biomolecules on Graphical Processing Units Dong Xu, Mark J. Williamson, Ross C. Walker 2. Quantum Chemistry on Graphics Processing Units Andreas W. Gotz, Thorsten Wole, Ross C. Walker 3. Computing Free-Energy Profiles using Multidimensional Potentials of Mean Force and Polynomial Quadrature Methods Jonah Z. Vilseck and Orlando Acevedo 4. QM/MM Alchemical Free Energy Simulations: Challenges and Recent Developments Wei Yang, Qiang Cui, Donghong Min, and Hongzhi Li

Section B 5. Deciphering Structural Fingerprints for Metalloproteins with Quantum Chemical Calculations Yan Ling and Yong Zhang 6. Ab initio Electron Propagator Methods:Applications to Fullerenes and Nucleic Acid Fragments Viatcheslav G. Zakrzewski, Olga Dolgounitcheva, Alexander V. Zakjevskii and J. V. Ortiz

Section C 7. Using Density Functional Theory methods for modeling induction and dispersion interactions in ligand-protein complexes Hunter Utkov, Maura Livengood, and Mauricio Cafiero 8. Theoretical Calculations of Acid Dissociation Constants: A Review Article Kristin S. Alongi and George C. Shields 9. Antibiotics Targeting the Ribosome: Structure Based Design and the Nobel Prize Edward C. Sherer

Section D 10. Insights into the role of conformational transitions and metal ion binding in RNA catalysis from molecular simulations Tai-Sung Lee, George M. Giambasu, Darrin M. York 11. Atomistic Modeling of Solid Oxide Fuel Cells C. Heath Turner, Xian Wang, Kah Chun Lau, Wei An, and Brett I. Dunlap



Section E 12. Modelling signalling processes across cellular membranes using a mesoscopic approach George Khelashvili and Daniel Harries 13. Folding of conjugated proteins Dalit Shental-Bechor, Oshrit Arviv, Tzachi Hagai, and Yaakov Levy



Section F 14. Mean-force scoring functions for protein-ligand binding Sheng-You Huang and Xiaoqin Zou

Über Autor(innen)

Spellmeyer, David
David Spellmeyer, PhD is an Advisor to startup and early venture companies providing technical and scientific guidance on overcoming technological, scientific and business development challenges. He brings broad business and technical expertise from companies both large (IBM, DuPont) and small (Chiron, CombiChem, Signature BioScience, Nodality). David has been involved in the development of advanced functional assays such as Nodality's Single Cell Network Profiling (SCNP) and Signature's label-free molecular and cellular screening systems. He has extensive experience in the management and analysis of high dimensional data (combinatorial chemistry and SCNP). He has worked closely with business development teams in establishing over 20 non-dilutive strategic corporate partnerships, 4 mergers and acquisitions, several rounds of venture financing, and two joint ventures. David received his Ph.D. in theoretical organic chemistry from UCLA. He completed his post-doctoral training in pharmaceutical chemistry at UCSF, where he remains an active Adjunct Associate Professor.