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There are 9441 results for: content related to: A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

  1. Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials

    Reviews in Computational Chemistry, Volume 7

    Kenny B. Lipkowitz, Donald B. Boyd, Pages: 119–185, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125847.ch3

  2. QM/MM through the 1990s: The First Twenty Years of Method Development and Applications

    Israel Journal of Chemistry

    Volume 54, Issue 8-9, August 2014, Pages: 1250–1263, Meiyi Liu, Yingjie Wang, Yakun Chen, Martin J. Field and Jiali Gao

    Version of Record online : 31 JUL 2014, DOI: 10.1002/ijch.201400036

  3. On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations

    Journal of Computational Chemistry

    Volume 33, Issue 4, 5 February 2012, Pages: 363–378, Katharina Meier, Walter Thiel and Wilfred F. van Gunsteren

    Version of Record online : 19 DEC 2011, DOI: 10.1002/jcc.21962

  4. The ONIOM method: its foundation and applications to metalloenzymes and photobiology

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 2, March/April 2012, Pages: 327–350, Lung Wa Chung, Hajime Hirao, Xin Li and Keiji Morokuma

    Version of Record online : 13 JUL 2011, DOI: 10.1002/wcms.85

  5. Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 7, Issue 5, September/October 2017, Adam W. Duster, Chun-Hung Wang, Christina M. Garza, Danielle E. Miller and Hai Lin

    Version of Record online : 17 APR 2017, DOI: 10.1002/wcms.1310

  6. QM/MM Methods for Biomolecular Systems

    Angewandte Chemie International Edition

    Volume 48, Issue 7, February 2, 2009, Pages: 1198–1229, Hans Martin Senn and Walter Thiel

    Version of Record online : 28 JAN 2009, DOI: 10.1002/anie.200802019

  7. You have full text access to this OnlineOpen article
    ChemShell—a modular software package for QM/MM simulations

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 2, March/April 2014, Pages: 101–110, Sebastian Metz, Johannes Kästner, Alexey A. Sokol, Thomas W. Keal and Paul Sherwood

    Version of Record online : 19 JUL 2013, DOI: 10.1002/wcms.1163

  8. QM/MM vibrational mode tracking

    Journal of Computational Chemistry

    Volume 29, Issue 14, 15 November 2008, Pages: 2460–2470, Carmen Herrmann, Johannes Neugebauer and Markus Reiher

    Version of Record online : 12 MAY 2008, DOI: 10.1002/jcc.20988

  9. Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packages

    Journal of Computational Chemistry

    Volume 33, Issue 26, 5 October 2012, Pages: 2108–2117, Katharina Meier, Nathan Schmid and Wilfred F. van Gunsteren

    Version of Record online : 27 JUN 2012, DOI: 10.1002/jcc.23047

  10. You have full text access to this OnlineOpen article
    The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 633–648, Letif Mones, Andrew Jones, Andreas W. Götz, Teodoro Laino, Ross C. Walker, Ben Leimkuhler, Gábor Csányi and Noam Bernstein

    Version of Record online : 3 FEB 2015, DOI: 10.1002/jcc.23839

  11. Unique QM/MM potential energy surface exploration using microiterations

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3339–3346, Federico Melaccio, Massimo Olivucci, Roland Lindh and Nicolas Ferré

    Version of Record online : 25 APR 2011, DOI: 10.1002/qua.23067

  12. Enzyme mechanisms with hybrid quantum and molecular mechanical potentials. I. Theoretical considerations

    International Journal of Quantum Chemistry

    Volume 60, Issue 6, 1996, Pages: 1189–1200, Kirsten P. Eurenius, David C. Chatfield, Bernard R. Brooks and Milan Hodoscek

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)60:6<1189::AID-QUA7>3.0.CO;2-W

  13. New QM/MM implementation of the DFTB3 method in the gromacs package

    Journal of Computational Chemistry

    Volume 36, Issue 26, October 5, 2015, Pages: 1978–1989, Tomáš Kubař, Kai Welke and Gerrit Groenhof

    Version of Record online : 4 AUG 2015, DOI: 10.1002/jcc.24029

  14. A versatile AMBER-Gaussian QM/MM interface through PUPIL

    Journal of Computational Chemistry

    Volume 29, Issue 10, 30 July 2008, Pages: 1564–1573, Juan Torras, Gustavo de M. Seabra, Erik Deumens, S. B. Trickey and Adrian E. Roitberg

    Version of Record online : 12 FEB 2008, DOI: 10.1002/jcc.20915

  15. Modeling Photobiology Using Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations

    Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology

    Xin Li, Lung Wa Chung, Keiji Morokuma, Pages: 397–433, 2011

    Published Online : 5 JUL 2011, DOI: 10.1002/9780470930779.ch12

  16. Computational determination of fundamental pathway and activation barriers for acetohydroxyacid synthase-catalyzed condensation reactions of α-keto acids

    Journal of Computational Chemistry

    Volume 31, Issue 8, June 2010, Pages: 1592–1602, Ying Xiong, Junjun Liu, Guang-Fu Yang and Chang-Guo Zhan

    Version of Record online : 24 JUN 2009, DOI: 10.1002/jcc.21356

  17. Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 7, Issue 2, March/April 2017, Sérgio Filipe Sousa, António J. M. Ribeiro, Rui P. P. Neves, Natércia F. Brás, Nuno M. F. S. A. Cerqueira, Pedro A. Fernandes and Maria João Ramos

    Version of Record online : 1 SEP 2016, DOI: 10.1002/wcms.1281

  18. Raman Spectra of the Phycoviolobilin Cofactor in Phycoerythrocyanin Calculated by QM/MM Methods

    ChemPhysChem

    Volume 11, Issue 6, April 26, 2010, Pages: 1265–1274, Maria A. Mroginski, Steve Kaminski and Peter Hildebrandt

    Version of Record online : 7 APR 2010, DOI: 10.1002/cphc.200900895

  19. QM and QM/MM Approaches to Evaluating Binding Affinities

    Standard Article

    Burger's Medicinal Chemistry and Drug Discovery

    Katherine E. Shaw, Christopher J. Woods and Adrian J. Mulholland

    Published Online : 15 SEP 2010, DOI: 10.1002/0471266949.bmc143

  20. Chemical feasibility of the general acid/base mechanism of glmS ribozyme self-cleavage

    Biopolymers

    Volume 103, Issue 10, October 2015, Pages: 550–562, Matúš Dubecký, Nils G. Walter, Jiří Šponer, Michal Otyepka and Pavel Banáš

    Version of Record online : 24 JUL 2015, DOI: 10.1002/bip.22657