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Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods de John R. Sabin

Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods: Advances in Quantum Chemistry, cartea 59

John R. Sabin Sylvio Canuto
en Limba Engleză Hardback – 14 iun 2010
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.

  • 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
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Specificații

ISBN-13: 9780123808981
ISBN-10: 0123808987
Pagini: 432
Dimensiuni: 152 x 229 x 25 mm
Greutate: 0.7 kg
Editura: ELSEVIER SCIENCE
Seria Advances in Quantum Chemistry

Public țintă

Quantum chemists, physical chemists, physicists

Cuprins

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. Galván, Aurora Muñoz-Losa, Catalina Soriano-Correa, M. Luz Sánchez, M. Elena Martín
4
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
5
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
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