Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods: Volume 59
Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods
Published on 14. June 2010
Book
Hardback
432 pages
978-0-12-380898-1 (ISBN)
Description
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
More details
Series
Language
English
Place of publication
San Diego
United States
Publishing group
Elsevier Science Publishing Co Inc
Target group
Professional and scholarly
Quantum chemists, physical chemists, physicists
Product notice
Laminated cover
Dimensions
Height: 229 mm
Width: 152 mm
Thickness: 24 mm
Weight
748 gr
ISBN-13
978-0-12-380898-1 (9780123808981)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Classification
Other editions
Additional editions
Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods
Some Recent Progresses in QM/MM Methods
E-Book
06/2010
Academic Press
€180.00
Available for download
Persons
John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.Sabin's research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile's mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target's mean excitation energy. He has written some 250 articles in this and related fields.Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.
Content
1
Implementing Quantum Mechanics into Molecular Mechanics Combined QM/MM Modelling Methods
- Aatto Laaksonen* and Yaoquan Tu
2
Extending the Range of Computational
Spectroscopy by QM/MM Approaches.
Time-dependent and Time-independent routes
- Vincenzo Barone
3
Use of the Average Solvent Potential Approach in the Study of Solvent Effects
- Manuel A. Aguilar*, Ignacio Fdez. Galvan, Aurora Munoz-Losa, Catalina Soriano-Correa, M. Luz Sanchez, M. Elena Martin
4
2Laboratorio de Quimica Computacional. FES Zaragoza, Universidad Nacional Autonoma de Mexico (UNAM), 09230 Iztapalapa, Mexico, D.F. (Mexico)
- Benedito Jose Costa Cabral* and Ricardo A. Mata
5
Molecular dynamics of polypeptides and their inclusion compounds with b-cyclodextrin in aqueous solution using DC-SCC-DFTB/UFF approach
- Helio Anderson Duarte*, Guilherme Ferreira de Lima, Thomas Heine
6
Computer simulations of photobiological
processes: the effect of the protein
environment
- Gerrit Groenhof*, Martial Boggio-Pasqua, Michael A. Robb
7
Quantum Mechnical Charge Field Molecular Dynamics - a non-parametrised first principle approach to liquids and solutions
- Bernd N. Rode*, Thomas S. Hofer, Andreas B. Pribil, Bernhard R. Randolf
8
Applications of mixed quantum/classical
trajectories to the study of nuclear quantum
e ects in chemical reactions and vibrational
relaxation processes
- Juliana Palma*, Gustavo Pierdominici-Sottile, Sebasti an Fern andez Alberti
9
Development of a Quantum Chemical Method Combined with
a Theory of Solutions: Free Energy Calculation for Chemical
Reactions by Condensed Phase Simulations
- Hideaki Takahashi*, Nobuyuki Matubayasi, Masayoshi Nakano
10
A Guide to QM/MM Methodology and Applications
- Dennis R. Salahub*, Sergei Yu Noskov, Javier Edouardo Cuervo, Bogdan Lev, Rui Zhang
Implementing Quantum Mechanics into Molecular Mechanics Combined QM/MM Modelling Methods
- Aatto Laaksonen* and Yaoquan Tu
2
Extending the Range of Computational
Spectroscopy by QM/MM Approaches.
Time-dependent and Time-independent routes
- Vincenzo Barone
3
Use of the Average Solvent Potential Approach in the Study of Solvent Effects
- Manuel A. Aguilar*, Ignacio Fdez. Galvan, Aurora Munoz-Losa, Catalina Soriano-Correa, M. Luz Sanchez, M. Elena Martin
4
2Laboratorio de Quimica Computacional. FES Zaragoza, Universidad Nacional Autonoma de Mexico (UNAM), 09230 Iztapalapa, Mexico, D.F. (Mexico)
- Benedito Jose Costa Cabral* and Ricardo A. Mata
5
Molecular dynamics of polypeptides and their inclusion compounds with b-cyclodextrin in aqueous solution using DC-SCC-DFTB/UFF approach
- Helio Anderson Duarte*, Guilherme Ferreira de Lima, Thomas Heine
6
Computer simulations of photobiological
processes: the effect of the protein
environment
- Gerrit Groenhof*, Martial Boggio-Pasqua, Michael A. Robb
7
Quantum Mechnical Charge Field Molecular Dynamics - a non-parametrised first principle approach to liquids and solutions
- Bernd N. Rode*, Thomas S. Hofer, Andreas B. Pribil, Bernhard R. Randolf
8
Applications of mixed quantum/classical
trajectories to the study of nuclear quantum
e ects in chemical reactions and vibrational
relaxation processes
- Juliana Palma*, Gustavo Pierdominici-Sottile, Sebasti an Fern andez Alberti
9
Development of a Quantum Chemical Method Combined with
a Theory of Solutions: Free Energy Calculation for Chemical
Reactions by Condensed Phase Simulations
- Hideaki Takahashi*, Nobuyuki Matubayasi, Masayoshi Nakano
10
A Guide to QM/MM Methodology and Applications
- Dennis R. Salahub*, Sergei Yu Noskov, Javier Edouardo Cuervo, Bogdan Lev, Rui Zhang