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There are 4806 results for: content related to: Development and use of an atomistic CHARMM-based forcefield for peptoid simulation

  1. 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

    Version of Record online : 19 NOV 2013, DOI: 10.1002/jcc.23490

  2. 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

    Version of Record online : 10 MAY 2013, DOI: 10.1002/jcc.23310

  3. Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost-efficient kriging metamodels

    Journal of Computational Chemistry

    Volume 35, Issue 2, 15 January 2014, Pages: 130–149, Fabien Cailliez, Arnaud Bourasseau and Pascal Pernot

    Version of Record online : 25 OCT 2013, DOI: 10.1002/jcc.23475

  4. Highly asymmetric electrolytes in the primitive model: Hypernetted chain solution in arbitrary spatial dimensions

    Journal of Computational Chemistry

    Volume 35, Issue 4, 5 February 2014, Pages: 275–289, Marco Heinen, Elshad Allahyarov and Hartmut Löwen

    Version of Record online : 9 OCT 2013, DOI: 10.1002/jcc.23446

  5. Virtual-system-coupled adaptive umbrella sampling to compute free-energy landscape for flexible molecular docking

    Journal of Computational Chemistry

    Volume 36, Issue 20, July 30, 2015, Pages: 1489–1501, Junichi Higo, Bhaskar Dasgupta, Tadaaki Mashimo, Kota Kasahara, Yoshifumi Fukunishi and Haruki Nakamura

    Version of Record online : 4 JUN 2015, DOI: 10.1002/jcc.23948

  6. You have full text access to this OnlineOpen article
    Differential geometric analysis of alterations in MH α-helices

    Journal of Computational Chemistry

    Volume 34, Issue 21, 5 August 2013, Pages: 1862–1879, Birgit Hischenhuber, Hans Havlicek, Jelena Todoric, Sonja Höllrigl-Binder, Wolfgang Schreiner and Bernhard Knapp

    Version of Record online : 24 MAY 2013, DOI: 10.1002/jcc.23328

    Corrected by:

    Corrigendum: Corrigendum: Differential geometric analysis of alterations in MH α-helices

    Vol. 34, Issue 32, 2834, Version of Record online: 12 OCT 2013

  7. 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

    Version of Record online : 16 FEB 2015, DOI: 10.1002/jcc.23851

  8. Looking for some free energy? Call JEFREE (…)

    Journal of Computational Chemistry

    Volume 35, Issue 25, September 30, 2014, Pages: 1865–1881, Mirco Zerbetto, Andrea Piserchia and Diego Frezzato

    Version of Record online : 3 AUG 2014, DOI: 10.1002/jcc.23701

  9. Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets

    Journal of Computational Chemistry

    Volume 35, Issue 20, July 30, 2014, Pages: 1517–1527, Masao Hayami, Junji Seino and Hiromi Nakai

    Version of Record online : 3 JUN 2014, DOI: 10.1002/jcc.23646

  10. 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

    Version of Record online : 16 MAY 2013, DOI: 10.1002/jcc.23312

  11. Absolute free energies of biomolecules from unperturbed ensembles

    Journal of Computational Chemistry

    Volume 34, Issue 31, 5 December 2013, Pages: 2726–2741, Gevorg Grigoryan

    Version of Record online : 16 OCT 2013, DOI: 10.1002/jcc.23448

  12. 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

    Version of Record online : 23 APR 2015, DOI: 10.1002/jcc.23920

  13. Extraction of site–site bridge functions and effective pair potentials from simulations of polar molecular liquids

    Journal of Computational Chemistry

    Volume 35, Issue 13, 15 May 2014, Pages: 1010–1023, Gennady N. Chuev, Ivan Vyalov and Nikolaj Georgi

    Version of Record online : 23 MAR 2014, DOI: 10.1002/jcc.23586

  14. A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 427–444, Pablo García-Risueño, Joseba Alberdi-Rodriguez, Micael J. T. Oliveira, Xavier Andrade, Michael Pippig, Javier Muguerza, Agustin Arruabarrena and Angel Rubio

    Version of Record online : 19 NOV 2013, DOI: 10.1002/jcc.23487

  15. Ermod: Fast and versatile computation software for solvation free energy with approximate theory of solutions

    Journal of Computational Chemistry

    Volume 35, Issue 21, August 5, 2014, Pages: 1592–1608, Shun Sakuraba and Nobuyuki Matubayasi

    Version of Record online : 13 JUN 2014, DOI: 10.1002/jcc.23651

  16. 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

    Version of Record online : 2 DEC 2014, DOI: 10.1002/jcc.23798

  17. Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 467–478, Tonghao Shen, Neil Qiang Su, Anan Wu and Xin Xu

    Version of Record online : 29 DEC 2013, DOI: 10.1002/jcc.23516

  18. 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

    Version of Record online : 22 SEP 2014, DOI: 10.1002/jcc.23717

  19. You have full text access to this OnlineOpen article
    Visualizing energy landscapes with metric disconnectivity graphs

    Journal of Computational Chemistry

    Volume 35, Issue 20, July 30, 2014, Pages: 1481–1490, Lewis C. Smeeton, Mark T. Oakley and Roy L. Johnston

    Version of Record online : 28 MAY 2014, DOI: 10.1002/jcc.23643

  20. Design of a reaction field using a linear-combination-based isotropic periodic sum method

    Journal of Computational Chemistry

    Volume 35, Issue 11, 30 April 2014, Pages: 865–875, Kazuaki Z. Takahashi

    Version of Record online : 19 FEB 2014, DOI: 10.1002/jcc.23562