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Annual Reports in Computational Chemistry Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)

Annual Reports in Computational Chemistry von Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)

Annual Reports in Computational Chemistry Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)

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Zusammenfassung

Presents critical reviews of important topics in computational chemistry as applied to various chemical disciplines. This title covers topics that include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings.

Annual Reports in Computational Chemistry Zusammenfassung

Annual Reports in Computational Chemistry: Volume 5 Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)

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.

Über Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)

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.

Inhaltsverzeichnis

1. Free energies of lipid - lipid interactions in membranes - W.F. Drew Bennett* and D. Peter Tieleman 2. Quantifying uncertainty and sampling quality in biomolecular simulations - Alan Grossfield and Daniel M. Zuckerman 3. Methods for Monte Carlo simulations of biomacromolecules - Andreas Vitalis*, and Rohit V. Pappu 4. Accelerated Molecular Dynamics Methods: Introduction and Recent Developments -D. Perez, B. P. Uberuaga, Y. Shim, J. G. Amar and A. F. Voter 5. Recent Advances on in silico ADME Modeling -Junmei Wang and Tingjun Hou 6. Explicitly correlated coupled-cluster methods - Toru Shiozaki* Edward F. Valeev* and So Hirata 7. The Density Matrix Renormalization Group in Quantum Chemistry Garnet Kin-Lic Chan and Dominika Zgid 8. Electron Transfer in Gaseous Positively Charged Peptides - Relation to Mass Spectrometry - Jack Simons

Zusätzliche Informationen

GOR012377189
9780444533593
0444533591
Annual Reports in Computational Chemistry: Volume 5 Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)
Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)
Annual Reports in Computational Chemistry
Gebraucht - Sehr Gut
Broschiert
Elsevier Science & Technology
20091111
216
N/A
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