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

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

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.

Audience
Quantum chemists, physical chemists, physicists

Hardbound, 432 Pages

Published: May 2010

Imprint: Academic Press

ISBN: 978-0-12-380898-1

Contents

  • 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

Advertisement

advert image