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There are 68645 results for: content related to: Variation of atomic charges during proton transfer in hydrogen bonds

  1. Effect of atomic charge, solvation, entropy, and ligand protonation state on MM-PB(GB)SA binding energies of HIV protease

    Journal of Computational Chemistry

    Volume 33, Issue 32, 15 December 2012, Pages: 2566–2580, Daniel P. Oehme, Robert T. C. Brownlee and David J. D. Wilson

    Version of Record online : 23 AUG 2012, DOI: 10.1002/jcc.23095

  2. Parameterization of electrostatic interactions for molecular dynamics simulations of heterocyclic polymers

    Journal of Polymer Science Part B: Polymer Physics

    Volume 53, Issue 13, 1 July 2015, Pages: 912–923, Victor M. Nazarychev, Sergey V. Larin, Alexander V. Yakimansky, Natalia V. Lukasheva, Andrey A. Gurtovenko, Iosif V. Gofman, Vladimir E. Yudin, Valentin M. Svetlichnyi, Jose M. Kenny and Sergey V. Lyulin

    Version of Record online : 30 MAR 2015, DOI: 10.1002/polb.23715

  3. Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis

    Journal of Computational Chemistry

    Volume 25, Issue 2, 30 January 2004, Pages: 189–210, Célia Fonseca Guerra, Jan-Willem Handgraaf, Evert Jan Baerends and F. Matthias Bickelhaupt

    Version of Record online : 18 NOV 2003, DOI: 10.1002/jcc.10351

  4. Analysis of a large data base of electrostatic potential derived atomic charges

    Journal of Computational Chemistry

    Volume 13, Issue 6, July/August 1992, Pages: 749–767, Kenneth M. Merz Jr.

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540130609

  5. Reply to ‘comment on “extending Hirshfeld-I to bulk and periodic materials”’

    Journal of Computational Chemistry

    Volume 34, Issue 5, 15 February 2013, Pages: 422–427, Danny E. P. Vanpoucke, Isabel Van Driessche and Patrick Bultinck

    Version of Record online : 12 DEC 2012, DOI: 10.1002/jcc.23193

  6. Partial atomic charges and their impact on the free energy of solvation

    Journal of Computational Chemistry

    Volume 34, Issue 3, 30 January 2013, Pages: 187–197, Joakim P. M. Jämbeck, Francesca Mocci, Alexander P. Lyubartsev and Aatto Laaksonen

    Version of Record online : 20 SEP 2012, DOI: 10.1002/jcc.23117

  7. A numerically stable restrained electrostatic potential charge fitting method

    Journal of Computational Chemistry

    Volume 34, Issue 10, 5 April 2013, Pages: 847–853, Juan Zeng, LiLi Duan, John Z.H. Zhang and Ye Mei

    Version of Record online : 28 DEC 2012, DOI: 10.1002/jcc.23208

  8. Net Atomic Charge and Multipole Models for the ab Initio Molecular Electric Potential

    Reviews in Computational Chemistry, Volume 2

    Kenny B. Lipkowitz, Donald B. Boyd, Pages: 219–271, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125793.ch6

  9. 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

  10. A topological assessment of the electronic structure of mesoionic compounds

    Journal of Computational Chemistry

    Volume 36, Issue 25, September 30, 2015, Pages: 1907–1918, Italo Curvelo Anjos and Gerd Bruno Rocha

    Version of Record online : 31 JUL 2015, DOI: 10.1002/jcc.24027

  11. Comparative Atomic Charges on Na+-(H2O)n (n = 1–6) Clusters#

    Bulletin of the Korean Chemical Society

    Volume 36, Issue 3, March 2015, Pages: 827–831, Nizam Uddin and Cheol Ho Choi

    Version of Record online : 20 FEB 2015, DOI: 10.1002/bkcs.10155

  12. Population Analysis and Electron Densities from Quantum Mechanics

    Reviews in Computational Chemistry, Volume 5

    Kenny B. Lipkowitz, Donald B. Boyd, Pages: 171–228, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125823.ch3

  13. VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods

    Journal of Computational Chemistry

    Volume 18, Issue 6, 30 April 1997, Pages: 744–756, Bernd Beck, Timothy Clark and Robert C. Glen

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(19970430)18:6<744::AID-JCC2>3.0.CO;2-S

  14. Dielectric screening effect of electronic polarization and intramolecular hydrogen bonding

    Protein Science

    Volume 26, Issue 10, October 2017, Pages: 2003–2009, Shen-Shu Sung

    Version of Record online : 28 JUL 2017, DOI: 10.1002/pro.3238

  15. Theoretical evaluation of atomic charges to be integrated into conformational analyses of neutral lipids

    International Journal of Quantum Chemistry

    Volume 46, Issue 1, 1993, Pages: 211–225, Christine Culot, Magdalena Dory, Francois Durant and Daniel P. Vercauteren

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560460120

  16. A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges

    International Journal of Quantum Chemistry

    Volume 52, Issue 1, 15 September 1994, Pages: 17–37, János G. Ángyán and Christophe Chipot

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560520104

  17. Approaches to charge calculations in molecular mechanics

    Journal of Computational Chemistry

    Volume 3, Issue 3, Autumn (Fall) 1982, Pages: 407–416, Raymond J. Abraham, Lee Griffiths and Philip Loftus

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540030316

  18. Comparison of different atomic charge schemes for predicting pKa variations in substituted anilines and phenols

    International Journal of Quantum Chemistry

    Volume 90, Issue 1, 2002, Pages: 445–458, Kevin C. Gross, Paul G. Seybold and Christopher M. Hadad

    Version of Record online : 22 JAN 2002, DOI: 10.1002/qua.10108

  19. A simple method for calculating atomic charges in charged molecular systems of biochemical interest

    Journal of Computational Chemistry

    Volume 12, Issue 3, April 1991, Pages: 369–375, John Mullay

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540120310

  20. Comment on “Extending Hirshfeld-I to bulk and periodic materials”

    Journal of Computational Chemistry

    Volume 34, Issue 5, 15 February 2013, Pages: 418–421, Thomas A. Manz

    Version of Record online : 5 DEC 2012, DOI: 10.1002/jcc.23191