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There are 5705 results for: content related to: Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodology

  1. XO: An extended ONIOM method for accurate and efficient modeling of large systems

    Journal of Computational Chemistry

    Volume 33, Issue 27, 15 October 2012, Pages: 2142–2160, Wenping Guo, Anan Wu, Igor Ying Zhang and Xin Xu

    Article first published online : 5 JUL 2012, DOI: 10.1002/jcc.23051

  2. Prediction of hydrocarbon enthalpies of formation by various thermochemical schemes

    Journal of Computational Chemistry

    Volume 33, Issue 25, 30 September 2012, Pages: 2032–2042, Brent R. Wilson, Nathan J. DeYonker and Angela K. Wilson

    Article first published online : 13 JUN 2012, DOI: 10.1002/jcc.23038

  3. Understanding cross-boundary events in ONIOM QM:QM' calculations

    Journal of Computational Chemistry

    Volume 33, Issue 4, 5 February 2012, Pages: 406–415, Marcus Lundberg

    Article first published online : 23 NOV 2011, DOI: 10.1002/jcc.21982

  4. Zinc–Homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies

    Journal of Computational Chemistry

    Volume 32, Issue 15, 30 November 2011, Pages: 3154–3167, Safwat Abdel-Azeim, Xin Li, Lung Wa Chung and Keiji Morokuma

    Article first published online : 11 AUG 2011, DOI: 10.1002/jcc.21895

  5. Theoretical studies on the gas-phase pyrolysis of 2-phenoxycarboxylic acids: An ONIOM approach

    Journal of Computational Chemistry

    Volume 24, Issue 8, June 2003, Pages: 963–972, Ying Xue, Chun Ho Kang, Chan Kyung Kim and Ikchoon Lee

    Article first published online : 14 APR 2003, DOI: 10.1002/jcc.10265

  6. A hierarchical algorithm for fast debye summation with applications to small angle scattering

    Journal of Computational Chemistry

    Volume 33, Issue 25, 30 September 2012, Pages: 1981–1996, Nail A. Gumerov, Konstantin Berlin, David Fushman and Ramani Duraiswami

    Article first published online : 18 JUN 2012, DOI: 10.1002/jcc.23025

  7. Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

    Journal of Computational Chemistry

    Volume 33, Issue 28, 30 October 2012, Pages: 2250–2275, An Ghysels, Benjamin T. Miller, Frank C. Pickard IV and Bernard R. Brooks

    Article first published online : 3 SEP 2012, DOI: 10.1002/jcc.23076

  8. MesoBioNano explorer—A universal program for multiscale computer simulations of complex molecular structure and dynamics

    Journal of Computational Chemistry

    Volume 33, Issue 30, 15 November 2012, Pages: 2412–2439, Ilia A. Solov'yov, Alexander V. Yakubovich, Pavel V. Nikolaev, Ilya Volkovets and Andrey V. Solov'yov

    Article first published online : 11 SEP 2012, DOI: 10.1002/jcc.23086

  9. Binding of piano-stool Ru(II) complexes to DNA; QM/MM study

    Journal of Computational Chemistry

    Volume 33, Issue 26, 5 October 2012, Pages: 2092–2101, Zdeněk Futera, James A. Platts and Jaroslav V. Burda

    Article first published online : 18 JUN 2012, DOI: 10.1002/jcc.23045

  10. A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: Mixed basis set and ONIOM methods combined with a complete basis set extrapolation

    Journal of Computational Chemistry

    Volume 27, Issue 7, May 2006, Pages: 825–836, Seongho Moon and David A. Case

    Article first published online : 15 MAR 2006, DOI: 10.1002/jcc.20388

  11. Block-adaptive quantum mechanics: An adaptive divide-and-conquer approach to interactive quantum chemistry

    Journal of Computational Chemistry

    Volume 34, Issue 6, 5 March 2013, Pages: 492–504, Maël Bosson, Sergei Grudinin and Stephane Redon

    Article first published online : 29 OCT 2012, DOI: 10.1002/jcc.23157

    Corrected by:

    Errata: Characterization of PDZ domain-peptide interaction interface based on energetic patterns

    Vol. 81, Issue 9, 1676, Article first published online: 23 AUG 2013

  12. PICVib: An accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels

    Journal of Computational Chemistry

    Volume 34, Issue 8, 30 March 2013, Pages: 611–621, Marcus V. P. dos Santos, Eduardo C. Aguiar, João Bosco P. da Silva and Ricardo L. Longo

    Article first published online : 23 NOV 2012, DOI: 10.1002/jcc.23166

  13. Natural bond orbital analysis in the ONETEP code: Applications to large protein systems

    Journal of Computational Chemistry

    Volume 34, Issue 6, 5 March 2013, Pages: 429–444, Louis P. Lee, Daniel J. Cole, Mike C. Payne and Chris-Kriton Skylaris

    Article first published online : 15 OCT 2012, DOI: 10.1002/jcc.23150

  14. On the application of the IMOMO (integrated molecular orbital + molecular orbital) method

    Journal of Computational Chemistry

    Volume 21, Issue 16, December 2000, Pages: 1419–1432, Thom Vreven and Keiji Morokuma

    Article first published online : 14 NOV 2000, DOI: 10.1002/1096-987X(200012)21:16<1419::AID-JCC1>3.0.CO;2-C

  15. 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

    Article first published online : 24 MAY 2013, DOI: 10.1002/jcc.23335

  16. A DFT study on Cu(I) coordination in Cu-ZSM-5: Effects of the functional choice and tuning of the ONIOM approach

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 660–669, Simone Morpurgo

    Article first published online : 13 FEB 2015, DOI: 10.1002/jcc.23843

  17. Role of structural water molecule in HIV protease-inhibitor complexes: A QM/MM study

    Journal of Computational Chemistry

    Volume 29, Issue 11, August 2008, Pages: 1840–1849, Cherumuttathu H. Suresh, Aswathy Mary Vargheese, K. Periya Vijayalakshmi, Neetha Mohan and Nobuaki Koga

    Article first published online : 19 MAR 2008, DOI: 10.1002/jcc.20961

  18. A compound QM/MM procedure: Comparative performance on a pyruvate formate-lyase model system

    Journal of Computational Chemistry

    Volume 31, Issue 5, 15 April 2010, Pages: 1024–1035, Karmen Condic-Jurkic, Hendrik Zipse and David M. Smith

    Article first published online : 21 OCT 2009, DOI: 10.1002/jcc.21389

  19. An efficient algorithm for complete active space valence bond self-consistent field calculation

    Journal of Computational Chemistry

    Volume 34, Issue 1, 5 January 2013, Pages: 38–48, Jinshuai Song, Zhenhua Chen, Sason Shaik and Wei Wu

    Article first published online : 7 SEP 2012, DOI: 10.1002/jcc.23103

  20. Spinor product computations for protein conformations

    Journal of Computational Chemistry

    Volume 33, Issue 21, 5 August 2012, Pages: 1717–1729, Pieter Chys and Pablo Chacón

    Article first published online : 8 MAY 2012, DOI: 10.1002/jcc.23002