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There are 9804 results for: content related to: Comparison of thermodynamic integration and Bennett acceptance ratio for calculating relative protein-ligand binding free energies

  1. A multiscale coarse-grained polarizable solvent model for handling long tail bulk electrostatics

    Journal of Computational Chemistry

    Volume 34, Issue 13, 15 May 2013, Pages: 1112–1124, Michel Masella, Daniel Borgis and Philippe Cuniasse

    Article first published online : 5 FEB 2013, DOI: 10.1002/jcc.23237

  2. First principles study of gallium-cleaning for hydrogen-contaminated α-Al2O3(0001) surfaces

    Journal of Computational Chemistry

    Volume 34, Issue 13, 15 May 2013, Pages: 1101–1111, Rui Yang and Alistair P. Rendell

    Article first published online : 5 FEB 2013, DOI: 10.1002/jcc.23236

  3. Accurate integration over atomic regions bounded by zero-flux surfaces

    Journal of Computational Chemistry

    Volume 34, Issue 3, 30 January 2013, Pages: 206–219, Pavel M. Polestshuk

    Article first published online : 28 SEP 2012, DOI: 10.1002/jcc.23121

  4. Extending Hirshfeld-I to bulk and periodic materials

    Journal of Computational Chemistry

    Volume 34, Issue 5, 15 February 2013, Pages: 405–417, Danny E. P. Vanpoucke, Patrick Bultinck and Isabel Van Driessche

    Article first published online : 24 AUG 2012, DOI: 10.1002/jcc.23088

  5. PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d- and f-block complexes

    Journal of Computational Chemistry

    Volume 34, Issue 13, 15 May 2013, Pages: 1164–1175, Nicholas F. Chilton, Russell P. Anderson, Lincoln D. Turner, Alessandro Soncini and Keith S. Murray

    Article first published online : 5 FEB 2013, DOI: 10.1002/jcc.23234

  6. Exploring the energy landscapes of flexible molecular loops using higher-dimensional continuation

    Journal of Computational Chemistry

    Volume 34, Issue 3, 30 January 2013, Pages: 234–244, Josep M. Porta and Léonard Jaillet

    Article first published online : 26 SEP 2012, DOI: 10.1002/jcc.23128

  7. 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

  8. Multiscale geometric modeling of macromolecules II: Lagrangian representation

    Journal of Computational Chemistry

    Volume 34, Issue 24, 15 September 2013, Pages: 2100–2120, Xin Feng, Kelin Xia, Zhan Chen, Yiying Tong and Guo-Wei Wei

    Article first published online : 29 JUN 2013, DOI: 10.1002/jcc.23364

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    Erratum: Erratum

    Vol. 54, Issue 10, 2460, Article first published online: 12 OCT 2013

  9. 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

  10. Atomistic kinetic Monte Carlo study of atomic layer deposition derived from density functional theory

    Journal of Computational Chemistry

    Volume 35, Issue 3, 30 January 2014, Pages: 244–259, Mahdi Shirazi and Simon D. Elliott

    Article first published online : 19 NOV 2013, DOI: 10.1002/jcc.23491

  11. NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the Douglas–Kroll–Hess Hamiltonian

    Journal of Computational Chemistry

    Volume 34, Issue 12, 5 May 2013, Pages: 1013–1023, Terutaka Yoshizawa and Shigeyoshi Sakaki

    Article first published online : 19 JAN 2013, DOI: 10.1002/jcc.23224

  12. The adaptive hierarchical expansion of the kinetic energy operator

    Journal of Computational Chemistry

    Volume 34, Issue 14, 30 May 2013, Pages: 1210–1217, Daniel Strobusch, Mathias Nest and Christoph Scheurer

    Article first published online : 8 APR 2013, DOI: 10.1002/jcc.23241

  13. An analytical bond-order potential for carbon

    Journal of Computational Chemistry

    X. W. Zhou, D. K. Ward and M. E. Foster

    Article first published online : 27 MAY 2015, DOI: 10.1002/jcc.23949

  14. Assessment of hydrophobic interactions and their contributions through the analysis of the methane dimer

    Journal of Computational Chemistry

    Volume 36, Issue 6, March 5, 2015, Pages: 361–375, Víctor Duarte Alaniz, Tomás Rocha-Rinza and Gabriel Cuevas

    Article first published online : 2 DEC 2014, DOI: 10.1002/jcc.23798

  15. Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

    Journal of Computational Chemistry

    Volume 34, Issue 12, 5 May 2013, Pages: 987–1004, Karina Kornobis, Neeraj Kumar, Piotr Lodowski, Maria Jaworska, Piotr Piecuch, Jesse J. Lutz, Bryan M. Wong and Pawel M. Kozlowski

    Article first published online : 19 JAN 2013, DOI: 10.1002/jcc.23204

  16. 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

  17. Ab Initio molecular dynamics study of ethylene adsorption onto Si(001) surface: Short-time fourier transform analysis of structural coordinate autocorrelation function

    Journal of Computational Chemistry

    Volume 34, Issue 31, 5 December 2013, Pages: 2697–2706, Yung Ting Lee and Jyh Shing Lin

    Article first published online : 16 SEP 2013, DOI: 10.1002/jcc.23434

  18. Two-dimensional replica-exchange method for predicting protein–ligand binding structures

    Journal of Computational Chemistry

    Volume 34, Issue 30, 15 November 2013, Pages: 2601–2614, Hironori Kokubo, Toshimasa Tanaka and Yuko Okamoto

    Article first published online : 4 SEP 2013, DOI: 10.1002/jcc.23427

  19. Corrected small basis set Hartree-Fock method for large systems

    Journal of Computational Chemistry

    Volume 34, Issue 19, 15 July 2013, Pages: 1672–1685, Rebecca Sure and Stefan Grimme

    Article first published online : 14 MAY 2013, DOI: 10.1002/jcc.23317

  20. Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies

    Journal of Computational Chemistry

    Volume 34, Issue 14, 30 May 2013, Pages: 1218–1225, Yutaka Imamura, Rie Kobayashi and Hiromi Nakai

    Article first published online : 13 FEB 2013, DOI: 10.1002/jcc.23243