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There are 2927 results for: content related to: A QM/MM study on the reaction pathway leading to 2-Aceto-2-hydroxybutyrate in the catalytic cycle of AHAS

  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

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

  2. 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

  3. 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

    Version of Record online : 5 MAR 2015, DOI: 10.1002/jcc.23873

  4. 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

  5. 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

  6. 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

    Version of Record online : 13 APR 2015, DOI: 10.1002/jcc.23906

  7. Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

    Journal of Computational Chemistry

    Volume 34, Issue 27, 15 October 2013, Pages: 2327–2344, Sebastian Kozuch and Jan M. L. Martin

    Version of Record online : 26 AUG 2013, DOI: 10.1002/jcc.23391

  8. You have free access to this content
    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

  9. QuanPol: A full spectrum and seamless QM/MM program

    Journal of Computational Chemistry

    Volume 34, Issue 32, 15 December 2013, Pages: 2816–2833, Nandun M. Thellamurege, Dejun Si, Fengchao Cui, Hongbo Zhu, Rui Lai and Hui Li

    Version of Record online : 30 SEP 2013, DOI: 10.1002/jcc.23435

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. A computational methodology for accurate predictions of rate constants in solution: Application to the assessment of primary antioxidant activity

    Journal of Computational Chemistry

    Volume 34, Issue 28, 30 October 2013, Pages: 2430–2445, Annia Galano and Juan Raúl Alvarez-Idaboy

    Version of Record online : 13 AUG 2013, DOI: 10.1002/jcc.23409

  17. A homology/ab initio hybrid algorithm for sampling near-native protein conformations

    Journal of Computational Chemistry

    Volume 34, Issue 22, 15 August 2013, Pages: 1925–1936, Priyanka Dhingra and Bhyravabhotla Jayaram

    Version of Record online : 3 JUN 2013, DOI: 10.1002/jcc.23339

  18. Modeling of phytochrome absorption spectra

    Journal of Computational Chemistry

    Volume 34, Issue 16, 15 June 2013, Pages: 1363–1374, Olle Falklöf and Bo Durbeej

    Version of Record online : 1 MAR 2013, DOI: 10.1002/jcc.23265

  19. 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

  20. You have free access to this content
    Single-ended transition state finding with the growing string method

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 601–611, Paul M. Zimmerman

    Version of Record online : 8 JAN 2015, DOI: 10.1002/jcc.23833