Annual Reports in Computational Chemistry

Erscheinungsjahr 2009
ISBN: 978-0-444-53359-3
Verlag: Elsevier BV

Buch, Englisch, 216 Seiten, Format (B × H): 152 mm x 229 mm, Gewicht: 292 g

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.

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

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

Über Autor(innen)

Spellmeyer, David
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.