Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods

Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods, 1st Edition

Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods, 1st Edition,John Sabin,Sylvio Canuto,ISBN9780123808981

Advances in Quantum Chemistry

Sabin   &   Canuto   

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Key Features

* Publishes articles, invited reviews and proceedings of major international conferences and workshops
* Written by leading international researchers in quantum and theoretical chemistry
* Highlights important interdisciplinary developments


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.


Quantum chemists, physical chemists, physicists

John Sabin

John R. Sabin was born in Springfield, Mass, and educated at Williams College (BA) and the University of New Hampshire (PhD). Following that, he was a postdoctoral at Uppsala University in Sweden, and at Northwestern University in Evanston, Ill. For the past four decades, he has worked in the Quantum Theory Project, Department of Physics, at the University of Florida as Professor of Physics. He also spent fifteen years as Associate Dean in the College of Liberal Arts & Sciences. For the past thirty years he has also been Adjungeret Professor at the University of Southern Denmark. Prof. Sabin is a fellow of the American Physical Society and has been a Fulbright Fellow. He is Editor of Advances in Quantum Chemistry, and is on the editorial boards of several journals. Prof. Sabin’s scientific interests have always been in the theory of molecular electronic structure. More recently, he has been working on the theory of interaction of fast particles, mostly protons and alpha particles, with proto-biological molecules, in terms of the transfer of energy from the projectile to the molecular target, and the outcome of that energy transfer. Such energy transfer is primarily electronic, and the initial electronic excitation results in target electronic and vibrational excitation, ionization, fragmentation, charge exchange, and other processes. The study of these processes, known as stopping power, has applications in fields from microelectronics to tumor therapy. The investigations are interesting and continue.

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA

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Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods, 1st Edition


Implementing Quantum Mechanics into Molecular Mechanics Combined QM/MM Modelling Methods
- Aatto Laaksonen* and Yaoquan Tu


Extending the Range of Computational
Spectroscopy by QM/MM Approaches.
Time-dependent and Time-independent routes
- Vincenzo Barone


Use of the Average Solvent Potential Approach in the Study of Solvent Effects
- Manuel A. Aguilar*, Ignacio Fdez. Galván, Aurora Muñoz-Losa, Catalina Soriano-Correa, M. Luz Sánchez, M. Elena Martín


2Laboratorio de Química Computacional. FES Zaragoza, Universidad Nacional Autónoma de México (UNAM), 09230 Iztapalapa, México, D.F. (Mexico)
- Benedito Jose Costa Cabral* and Ricardo A. Mata


Molecular dynamics of polypeptides and their inclusion compounds with b-cyclodextrin in aqueous solution using DC-SCC-DFTB/UFF approach
- Hélio Anderson Duarte*, Guilherme Ferreira de Lima, Thomas Heine


Computer simulations of photobiological
processes: the effect of the protein
- Gerrit Groenhof*, Martial Boggio-Pasqua, Michael A. Robb


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


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


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


A Guide to QM/MM Methodology and Applications
- Dennis R. Salahub*, Sergei Yu Noskov, Javier Edouardo Cuervo, Bogdan Lev, Rui Zhang

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