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

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

John Sabin, Sylvio Canuto

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ID: 171323

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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

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