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There are 2968 results for: content related to: VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers

  1. Improving scoring-docking-screening powers of protein–ligand scoring functions using random forest

    Journal of Computational Chemistry

    Volume 38, Issue 3, January 30, 2017, Pages: 169–177, Cheng Wang and Yingkai Zhang

    Version of Record online : 17 NOV 2016, DOI: 10.1002/jcc.24667

  2. You have full text access to this OnlineOpen article
    Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape

    Journal of Computational Chemistry

    Volume 37, Issue 4, February 5, 2016, Pages: 437–447, Vincent Zoete, Thierry Schuepbach, Christophe Bovigny, Prasad Chaskar, Antoine Daina, Ute F. Röhrig and Olivier Michielin

    Version of Record online : 12 NOV 2015, DOI: 10.1002/jcc.24249

  3. Binding affinity of substituted ureido-benzenesulfonamide ligands to the carbonic anhydrase receptor: A theoretical study of enzyme inhibition

    Journal of Computational Chemistry

    Volume 34, Issue 22, 15 August 2013, Pages: 1907–1916, Chandan Sahu, Kaushik Sen, Srimanta Pakhira, Bhaskar Mondal and Abhijit K. Das

    Version of Record online : 24 MAY 2013, DOI: 10.1002/jcc.23335

  4. Scents and sense: In silico perspectives on olfactory receptors

    Journal of Computational Chemistry

    Volume 35, Issue 32, December 15, 2014, Pages: 2279–2287, Charleen G. Don and Sereina Riniker

    Version of Record online : 18 OCT 2014, DOI: 10.1002/jcc.23757

  5. Libra: An open-Source “methodology discovery” library for quantum and classical dynamics simulations

    Journal of Computational Chemistry

    Volume 37, Issue 17, June 30, 2016, Pages: 1626–1649, Alexey V. Akimov

    Version of Record online : 26 MAR 2016, DOI: 10.1002/jcc.24367

  6. 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

  7. SPOT-Ligand: Fast and effective structure-based virtual screening by binding homology search according to ligand and receptor similarity

    Journal of Computational Chemistry

    Volume 37, Issue 18, July 5, 2016, Pages: 1734–1739, Yuedong Yang, Jian Zhan and Yaoqi Zhou

    Version of Record online : 13 APR 2016, DOI: 10.1002/jcc.24380

  8. Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes

    Journal of Computational Chemistry

    Volume 34, Issue 24, 15 September 2013, Pages: 2079–2090, Sérgio F. Sousa, Gaspar R. P. Pinto, António J. M. Ribeiro, João T. S. Coimbra, Pedro A. Fernandes and Maria João Ramos

    Version of Record online : 25 JUN 2013, DOI: 10.1002/jcc.23349

  9. 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

    Version of Record online : 27 APR 2015, DOI: 10.1002/jcc.23905

  10. 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

    Version of Record online : 28 APR 2014, DOI: 10.1002/jcc.23608

  11. You have free access to this content
    Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

    Journal of Computational Chemistry

    Volume 37, Issue 5, February 15, 2016, Pages: 506–541, Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickaël G. Delcey, Luca De Vico, Ignacio Fdez. Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata and Roland Lindh

    Version of Record online : 12 NOV 2015, DOI: 10.1002/jcc.24221

  12. 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

  13. 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

  14. CHARMM-GUI 10 years for biomolecular modeling and simulation

    Journal of Computational Chemistry

    Sunhwan Jo, Xi Cheng, Jumin Lee, Seonghoon Kim, Sang-Jun Park, Dhilon S. Patel, Andrew H. Beaven, Kyu Il Lee, Huan Rui, Soohyung Park, Hui Sun Lee, Benoît Roux, Alexander D. MacKerell Jr, Jeffrey B. Klauda, Yifei Qi and Wonpil Im

    Version of Record online : 14 NOV 2016, DOI: 10.1002/jcc.24660

  15. 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

    Version of Record online : 9 JUL 2014, DOI: 10.1002/jcc.23676

  16. The United States' Experience with the Incident Command System: What We Think We Know and What We Need to Know More About

    Journal of Contingencies and Crisis Management

    Volume 22, Issue 1, March 2014, Pages: 5–17, Jessica Jensen and William L. Waugh Jr

    Version of Record online : 17 FEB 2014, DOI: 10.1111/1468-5973.12034

  17. 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

    Version of Record online : 30 DEC 2013, DOI: 10.1002/jcc.23515

  18. Atomistic understanding of the C·T mismatched DNA base pair tautomerization via the DPT: QM and QTAIM computational approaches

    Journal of Computational Chemistry

    Volume 34, Issue 30, 15 November 2013, Pages: 2577–2590, Ol'ha O. Brovarets' and Dmytro M. Hovorun

    Version of Record online : 16 AUG 2013, DOI: 10.1002/jcc.23412

  19. The photoisomerization of 11-cis-retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory

    Journal of Computational Chemistry

    Volume 35, Issue 2, 15 January 2014, Pages: 109–120, Panwang Zhou, Jianyong Liu, Keli Han and Guozhong He

    Version of Record online : 19 NOV 2013, DOI: 10.1002/jcc.23463

  20. Quantitative structure–property relationship modeling of Grätzel solar cell dyes

    Journal of Computational Chemistry

    Volume 35, Issue 3, 30 January 2014, Pages: 214–226, Vishwesh Venkatraman, Per-Olof Åstrand and Bjørn Kåre Alsberg

    Version of Record online : 12 NOV 2013, DOI: 10.1002/jcc.23485