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There are 24323 results for: content related to: Cover Image, Volume 35, Issue 7

  1. SKATE: A docking program that decouples systematic sampling from scoring

    Journal of Computational Chemistry

    Volume 31, Issue 14, 15 November 2010, Pages: 2540–2554, Jianwen A. Feng and Garland R. Marshall

    Article first published online : 14 MAY 2010, DOI: 10.1002/jcc.21545

  2. Importance of ligand conformational energies in carbohydrate docking: Sorting the wheat from the chaff

    Journal of Computational Chemistry

    Volume 35, Issue 7, 15 March 2014, Pages: 526–539, Anita K. Nivedha, Spandana Makeneni, Bethany Lachele Foley, Matthew B. Tessier and Robert J. Woods

    Article first published online : 29 DEC 2013, DOI: 10.1002/jcc.23517

  3. DOCK 6: Impact of new features and current docking performance

    Journal of Computational Chemistry

    Volume 36, Issue 15, June 5, 2015, Pages: 1132–1156, William J. Allen, Trent E. Balius, Sudipto Mukherjee, Scott R. Brozell, Demetri T. Moustakas, P. Therese Lang, David A. Case, Irwin D. Kuntz and Robert C. Rizzo

    Article first published online : 27 APR 2015, DOI: 10.1002/jcc.23905

  4. Systematic and efficient side chain optimization for molecular docking using a cheapest-path procedure

    Journal of Computational Chemistry

    Volume 34, Issue 14, 30 May 2013, Pages: 1258–1269, Marcel Schumann and Roger S. Armen

    Article first published online : 19 FEB 2013, DOI: 10.1002/jcc.23251

  5. Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking

    Journal of Computational Chemistry

    Volume 32, Issue 5, 15 April 2011, Pages: 866–877, Tingjun Hou, Junmei Wang, Youyong Li and Wei Wang

    Article first published online : 14 OCT 2010, DOI: 10.1002/jcc.21666

  6. Outstanding challenges in protein–ligand docking and structure-based virtual screening

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 2, March/April 2011, Pages: 229–259, Bohdan Waszkowycz, David E. Clark and Emanuela Gancia

    Article first published online : 16 MAR 2011, DOI: 10.1002/wcms.18

  7. Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database

    Journal of Computational Chemistry

    Volume 32, Issue 4, March 2011, Pages: 742–755, Dariusz Plewczynski, Michał Łaźniewski, Rafał Augustyniak and Krzysztof Ginalski

    Article first published online : 1 SEP 2010, DOI: 10.1002/jcc.21643

  8. Evaluation of library ranking efficacy in virtual screening

    Journal of Computational Chemistry

    Volume 26, Issue 1, 15 January 2005, Pages: 11–22, Maria Kontoyianni, Glenn S. Sokol and Laura M. MCclellan

    Article first published online : 3 NOV 2004, DOI: 10.1002/jcc.20141

  9. Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility

    Journal of Computational Chemistry

    Volume 31, Issue 6, 30 April 2010, Pages: 1224–1235, Kenneth W. Borrelli, Benjamin Cossins and Victor Guallar

    Article first published online : 2 NOV 2009, DOI: 10.1002/jcc.21409

  10. Ligand and structure-based models for the prediction of ligand-receptor affinities and virtual screenings: Development and application to the β2-adrenergic receptor

    Journal of Computational Chemistry

    Volume 31, Issue 4, March 2010, Pages: 707–720, Santiago Vilar, Joel Karpiak and Stefano Costanzi

    Article first published online : 30 JUN 2009, DOI: 10.1002/jcc.21346

  11. VoteDock: Consensus docking method for prediction of protein–ligand interactions

    Journal of Computational Chemistry

    Volume 32, Issue 4, March 2011, Pages: 568–581, Dariusz Plewczynski, Michał Łażniewski, Marcin Von Grotthuss, Leszek Rychlewski and Krzysztof Ginalski

    Article first published online : 1 SEP 2010, DOI: 10.1002/jcc.21642

  12. Fast force field-based optimization of protein–ligand complexes with graphics processor

    Journal of Computational Chemistry

    Volume 33, Issue 32, 15 December 2012, Pages: 2554–2565, Lennart Heinzerling, Robert Klein and Matthias Rarey

    Article first published online : 22 AUG 2012, DOI: 10.1002/jcc.23094

  13. Blind docking of 260 protein–ligand complexes with EADock 2.0

    Journal of Computational Chemistry

    Volume 30, Issue 13, October 2009, Pages: 2021–2030, Aurélien Grosdidier, Vincent Zoete and Olivier Michielin

    Article first published online : 7 JAN 2009, DOI: 10.1002/jcc.21202

  14. Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons

    Journal of Computational Chemistry

    Volume 32, Issue 10, 30 July 2011, Pages: 2273–2289, Trent E. Balius, Sudipto Mukherjee and Robert C. Rizzo

    Article first published online : 3 MAY 2011, DOI: 10.1002/jcc.21814

  15. Energy decomposition analysis of cation–π, metal ion–lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π–π interactions

    Journal of Computational Chemistry

    Volume 36, Issue 8, March 30, 2015, Pages: 529–538, Bhaskar Sharma, Hemant Kumar Srivastava, Gaddamanugu Gayatri and Garikapati Narahari Sastry

    Article first published online : 8 JAN 2015, DOI: 10.1002/jcc.23827

  16. Discrete models of growth and dynamical percolation in chemistry

    Journal of Computational Chemistry

    Volume 8, Issue 4, June 1987, Pages: 428–435, Simon J. Fraser

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540080420

  17. Molecular integrals over the gauge-including atomic orbitals. II. The Breit–Pauli interaction

    Journal of Computational Chemistry

    Volume 24, Issue 15, 30 November 2003, Pages: 1874–1890, Kazuhiro Ishida

    Article first published online : 22 SEP 2003, DOI: 10.1002/jcc..10348

  18. Molecular dynamics simulation of the 1:1 enzyme-ligand complex between porcine pancreatic elastase and acetyl-alanine-proline-alanine

    Journal of Computational Chemistry

    Volume 8, Issue 6, September 1987, Pages: 801–809, T. Fujita and E. F. Meyer Jr.

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540080608

  19. Lightweight object oriented structure analysis: Tools for building tools to analyze molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 35, Issue 32, December 15, 2014, Pages: 2305–2318, Tod D. Romo, Nicholas Leioatts and Alan Grossfield

    Article first published online : 18 OCT 2014, DOI: 10.1002/jcc.23753

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    Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

    Journal of Computational Chemistry

    Volume 36, Issue 24, September 15, 2015, Page: 1858, Jing Huang, Likai Du, Deping Hu and Zhenggang Lan

    Article first published online : 17 JUL 2015, DOI: 10.1002/jcc.24005

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    Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

    Vol. 36, Issue 3, 151–163, Article first published online: 21 NOV 2014