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There are 42022 results for: content related to: An efficient fluctuating charge model for transition metal complexes

  1. You have full text access to this OnlineOpen article
    Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

    Journal of Computational Chemistry

    Volume 35, Issue 16, 15 June 2014, Pages: 1165–1198, Chérif F. Matta

    Article first published online : 28 APR 2014, DOI: 10.1002/jcc.23608

  2. SLIM: An improved generalized Born implicit membrane model

    Journal of Computational Chemistry

    Volume 35, Issue 28, October 30, 2014, Pages: 2027–2039, Julia Setzler, Carolin Seith, Martin Brieg and Wolfgang Wenzel

    Article first published online : 22 SEP 2014, DOI: 10.1002/jcc.23717

  3. A polarizable empirical force field for molecular dynamics simulation of liquid hydrocarbons

    Journal of Computational Chemistry

    Volume 35, Issue 10, 15 April 2014, Pages: 789–801, Oliwia M. Szklarczyk, Stephan J. Bachmann and Wilfred F. van Gunsteren

    Article first published online : 19 FEB 2014, DOI: 10.1002/jcc.23551

  4. Valence state parameters of all transition metal atoms in metalloproteins—development of ABEEMσπ fluctuating charge force field

    Journal of Computational Chemistry

    Volume 35, Issue 23, September 5, 2014, Pages: 1690–1706, Zhong-Zhi Yang, Jian-Jiang Wang and Dong-Xia Zhao

    Article first published online : 9 JUL 2014, DOI: 10.1002/jcc.23676

  5. You have full text access to this OnlineOpen article
    Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation

    Journal of Computational Chemistry

    Volume 35, Issue 3, 30 January 2014, Pages: 227–243, Maria M. Reif and Chris Oostenbrink

    Article first published online : 19 NOV 2013, DOI: 10.1002/jcc.23490

  6. Coupled-cluster reaction barriers of HO2+H2O+O3: An application of the coupled-cluster//Kohn–Sham density functional theory model chemistry

    Journal of Computational Chemistry

    Volume 35, Issue 7, 15 March 2014, Pages: 507–517, Luís P. Viegas and António J. C. Varandas

    Article first published online : 9 OCT 2013, DOI: 10.1002/jcc.23458

  7. Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2

    Journal of Computational Chemistry

    Volume 34, Issue 19, 15 July 2013, Pages: 1686–1696, Yongqing Li, Jiuchuang Yuan, Maodu Chen, Fengcai Ma and Mengtao Sun

    Article first published online : 10 MAY 2013, DOI: 10.1002/jcc.23310

  8. Is the DPT tautomerization of the long A·G Watson–Crick DNA base mispair a source of the adenine and guanine mutagenic tautomers? A QM and QTAIM response to the biologically important question

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 451–466, Ol'ha O. Brovarets', Roman O. Zhurakivsky and Dmytro M. Hovorun

    Article first published online : 30 DEC 2013, DOI: 10.1002/jcc.23515

  9. Development and use of an atomistic CHARMM-based forcefield for peptoid simulation

    Journal of Computational Chemistry

    Volume 35, Issue 5, 15 February 2014, Pages: 360–370, Dina T. Mirijanian, Ranjan V. Mannige, Ronald N. Zuckermann and Stephen Whitelam

    Article first published online : 29 NOV 2013, DOI: 10.1002/jcc.23478

  10. Unitary group adapted state specific multireference perturbation theory: Formulation and pilot applications

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 670–688, Avijit Sen, Sangita Sen, Pradipta Kumar Samanta and Debashis Mukherjee

    Article first published online : 16 FEB 2015, DOI: 10.1002/jcc.23851

  11. State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

    Journal of Computational Chemistry

    Volume 36, Issue 12, May 5, 2015, Pages: 907–925, Sudip Chattopadhyay, Rajat K. Chaudhuri and Uttam Sinha Mahapatra

    Article first published online : 5 MAR 2015, DOI: 10.1002/jcc.23873

  12. Polarizable coarse-grained models for molecular dynamics simulation of liquid cyclohexane

    Journal of Computational Chemistry

    Volume 36, Issue 17, June 30, 2015, Pages: 1311–1321, Oliwia M. Szklarczyk, Eirini Arvaniti and Wilfred F. van Gunsteren

    Article first published online : 27 MAY 2015, DOI: 10.1002/jcc.23929

  13. Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation models

    Journal of Computational Chemistry

    Volume 35, Issue 17, 30 June 2014, Pages: 1302–1316, Kin-Yiu Wong, Yuqing Xu and Darrin M. York

    Article first published online : 20 MAY 2014, DOI: 10.1002/jcc.23628

  14. Explicit proton transfer in classical molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 35, Issue 8, 30 March 2014, Pages: 657–671, Maarten G. Wolf and Gerrit Groenhof

    Article first published online : 5 FEB 2014, DOI: 10.1002/jcc.23536

  15. Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment

    Journal of Computational Chemistry

    Volume 34, Issue 20, 30 July 2013, Pages: 1759–1774, Neil Qiang Su, Igor Ying Zhang and Xin Xu

    Article first published online : 16 MAY 2013, DOI: 10.1002/jcc.23312

  16. Incorporating the excluded solvent volume and surface charges for computing solvation free energy

    Journal of Computational Chemistry

    Volume 35, Issue 1, 5 January 2014, Pages: 62–69, Pei-Kun Yang

    Article first published online : 15 OCT 2013, DOI: 10.1002/jcc.23466

  17. Electronic stress tensor analysis of molecules in gas phase of CVD process for gesbte alloy

    Journal of Computational Chemistry

    Volume 36, Issue 16, June 15, 2015, Pages: 1240–1251, Hiroo Nozaki, Yuji Ikeda, Kazuhide Ichikawa and Akitomo Tachibana

    Article first published online : 23 APR 2015, DOI: 10.1002/jcc.23920

  18. Multidimensional persistence in biomolecular data

    Journal of Computational Chemistry

    Volume 36, Issue 20, July 30, 2015, Pages: 1502–1520, Kelin Xia and Guo-Wei Wei

    Article first published online : 30 MAY 2015, DOI: 10.1002/jcc.23953

  19. LS-VISM: A software package for analysis of biomolecular solvation

    Journal of Computational Chemistry

    Volume 36, Issue 14, May 30, 2015, Pages: 1047–1059, Shenggao Zhou, Li-Tien Cheng, Hui Sun, Jianwei Che, Joachim Dzubiella, Bo Li and J. Andrew McCammon

    Article first published online : 12 MAR 2015, DOI: 10.1002/jcc.23890

  20. Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 36, Issue 16, June 15, 2015, Pages: 1196–1212, Shu-Ching Ou, Di Cui, Matthew Wezowicz, Michela Taufer and Sandeep Patel

    Article first published online : 13 APR 2015, DOI: 10.1002/jcc.23906