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There are 14063 results for: content related to: Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry

  1. QuanPol: A full spectrum and seamless QM/MM program

    Journal of Computational Chemistry

    Volume 34, Issue 32, 15 December 2013, Pages: 2816–2833, Nandun M. Thellamurege, Dejun Si, Fengchao Cui, Hongbo Zhu, Rui Lai and Hui Li

    Version of Record online : 30 SEP 2013, DOI: 10.1002/jcc.23435

  2. Integrated Modeling Program, Applied Chemical Theory (IMPACT)

    Journal of Computational Chemistry

    Volume 26, Issue 16, December 2005, Pages: 1752–1780, Jay L. Banks, Hege S. Beard, Yixiang Cao, Art E. Cho, Wolfgang Damm, Ramy Farid, Anthony K. Felts, Thomas A. Halgren, Daniel T. Mainz, Jon R. Maple, Robert Murphy, Dean M. Philipp, Matthew P. Repasky, Linda Y. Zhang, Bruce J. Berne, Richard A. Friesner, Emilio Gallicchio and Ronald M. Levy

    Version of Record online : 6 OCT 2005, DOI: 10.1002/jcc.20292

  3. ICFF: A new method to incorporate implicit flexibility into an internal coordinate force field

    Journal of Computational Chemistry

    Volume 24, Issue 2, 30 January 2003, Pages: 254–265, Vsevolod Katritch, Maxim Totrov and Ruben Abagyan

    Version of Record online : 19 DEC 2002, DOI: 10.1002/jcc.10091

  4. Accurate conformation-dependent molecular electrostatic potentials for high-throughput in silico drug discovery

    Journal of Computational Chemistry

    Volume 31, Issue 8, June 2010, Pages: 1722–1732, J. Santeri Puranen, Mikko J. Vainio and Mark S. Johnson

    Version of Record online : 17 DEC 2009, DOI: 10.1002/jcc.21460

  5. 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

  6. Modeling the interactions between polyoxometalates and their environment

    Journal of Computational Chemistry

    Volume 32, Issue 15, 30 November 2011, Pages: 3143–3153, Blandine Courcot and Adam J. Bridgeman

    Version of Record online : 7 SEP 2011, DOI: 10.1002/jcc.21894

  7. Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations

    Journal of Computational Chemistry

    Volume 28, Issue 9, 15 July 2007, Pages: 1485–1502, H. Lee Woodcock III, Milan Hodošček, Andrew T. B. Gilbert, Peter M. W. Gill, Henry F. Schaefer III and Bernard R. Brooks

    Version of Record online : 2 MAR 2007, DOI: 10.1002/jcc.20587

  8. Application of a BOSS—Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions

    Journal of Computational Chemistry

    Volume 36, Issue 27, October 15, 2015, Pages: 2064–2074, Jonah Z. Vilseck, Jakub Kostal, Julian Tirado-Rives and William L. Jorgensen

    Version of Record online : 27 AUG 2015, DOI: 10.1002/jcc.24045

  9. A theoretical and NMR lanthanide-induced shift (LIS) investigation of the conformations of lactams.

    Magnetic Resonance in Chemistry

    Raymond J. Abraham, Marco Filippi, Giovanni Petrillo, Paola Piaggio, Chiara Vladiskovic and Fernando Sancassan

    Version of Record online : 6 SEP 2017, DOI: 10.1002/mrc.4643

  10. Selective Pharmacophore Models of Dopamine D1 and D2 Full Agonists Based on Extended Pharmacophore Features

    ChemMedChem

    Volume 5, Issue 2, February 1, 2010, Pages: 232–246, Marcus Malo, Lars Brive, Kristina Luthman and Peder Svensson

    Version of Record online : 13 JAN 2010, DOI: 10.1002/cmdc.200900398

  11. Contributions of pauli repulsions to the energetics and physical properties computed in QM/MM methods

    Journal of Computational Chemistry

    Volume 34, Issue 27, 15 October 2013, Pages: 2380–2388, Yingdi Jin, Erin R. Johnson, Xiangqian Hu, Weitao Yang and Hao Hu

    Version of Record online : 6 AUG 2013, DOI: 10.1002/jcc.23401

  12. Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis

    Journal of Computational Chemistry

    Volume 23, Issue 14, 15 November 2002, Pages: 1314–1322, Stephen J. Titmuss, Peter L. Cummins, Alistair P. Rendell, Andrey A. Bliznyuk and Jill E. Gready

    Version of Record online : 13 AUG 2002, DOI: 10.1002/jcc.10122

  13. Optimization and dynamics of protein–protein complexes using B-splines

    Journal of Computational Chemistry

    Volume 25, Issue 13, October 2004, Pages: 1630–1646, Richard E. Gillilan and Ryan H. Lilien

    Version of Record online : 13 JUL 2004, DOI: 10.1002/jcc.20088

  14. molSimplify: A toolkit for automating discovery in inorganic chemistry

    Journal of Computational Chemistry

    Volume 37, Issue 22, August 15, 2016, Pages: 2106–2117, Efthymios I. Ioannidis, Terry Z. H. Gani and Heather J. Kulik

    Version of Record online : 1 JUL 2016, DOI: 10.1002/jcc.24437

  15. 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

  16. 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

  17. 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

  18. Comparison of radii sets, entropy, QM methods, and sampling on MM-PBSA, MM-GBSA, and QM/MM-GBSA ligand binding energies of F. tularensis enoyl-ACP reductase (FabI)

    Journal of Computational Chemistry

    Volume 36, Issue 25, September 30, 2015, Pages: 1859–1873, Pin-Chih Su, Cheng-Chieh Tsai, Shahila Mehboob, Kirk E. Hevener and Michael E. Johnson

    Version of Record online : 27 JUL 2015, DOI: 10.1002/jcc.24011

  19. 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

  20. General Purpose Electronegativity Relaxation Charge Models Applied to CoMFA and CoMSIA Study of GSK-3 Inhibitors

    Molecular Informatics

    Volume 30, Issue 2-3, March 14, 2011, Pages: 169–180, Daria A. Tsareva, Dmitry I. Osolodkin, Dmitry A. Shulga, Alexander A. Oliferenko, Sergey A. Pisarev, Vladimir A. Palyulin and Nikolay S. Zefirov

    Version of Record online : 15 FEB 2011, DOI: 10.1002/minf.201000141