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There are 5247 results for: content related to: How reliable are GIAO calculations of 1 H and 13 C NMR chemical shifts? A statistical analysis and empirical corrections at DFT (PBE/3z) level

  1. Electrostatic contribution to the binding stability of protein–protein complexes

    Proteins: Structure, Function, and Bioinformatics

    Volume 65, Issue 1, 1 October 2006, Pages: 87–102, Feng Dong and Huan-Xiang Zhou

    Article first published online : 19 JUL 2006, DOI: 10.1002/prot.21070

  2. Computational studies and peptidomimetic design for the human p53–MDM2 complex

    Proteins: Structure, Function, and Bioinformatics

    Volume 58, Issue 1, 1 January 2005, Pages: 222–234, Haizhen Zhong and Heather A. Carlson

    Article first published online : 25 OCT 2004, DOI: 10.1002/prot.20275

  3. Revisiting “reverse hydrophobic effect”: Applicable only to coil mutations at the surface

    Biopolymers

    Volume 91, Issue 7, July 2009, Pages: 591–599, M. Michael Gromiha

    Article first published online : 12 MAR 2009, DOI: 10.1002/bip.21187

  4. Local protein backbone folds determined by calculated NMR chemical shifts

    Journal of Computational Chemistry

    Volume 32, Issue 16, December 2011, Pages: 3362–3382, András Czajlik, Ilona Hudáky and András Perczel

    Article first published online : 9 SEP 2011, DOI: 10.1002/jcc.21911

  5. The Interplay between Steric and Electronic Effects in SN2 Reactions

    Chemistry - A European Journal

    Volume 15, Issue 9, February 16, 2009, Pages: 2166–2175, Israel Fernández, Gernot Frenking and Einar Uggerud

    Article first published online : 13 JAN 2009, DOI: 10.1002/chem.200801833

  6. Theoretical Study of the Remote Control of Hydrogen Bond Strengths in Donor–Bridge–Acceptor Systems: Principles for Designing Effective Bridges with Substituent Tuning

    Chemistry - A European Journal

    Volume 11, Issue 22, November 4, 2005, Pages: 6533–6542, Shih-Jung Lo, Wan-Sheung Li, Yung-Hsiang Chen and Ito Chao

    Article first published online : 17 AUG 2005, DOI: 10.1002/chem.200500473

  7. Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods

    International Journal of Quantum Chemistry

    Volume 85, Issue 6, 2001, Pages: 727–741, Matthew D. Liptak and George C. Shields

    Article first published online : 18 SEP 2001, DOI: 10.1002/qua.1703

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    Energy–Entropy Compensation in the Transfer of Nonpolar Solutes from Water to Cosolvent/Water Mixtures

    ChemPhysChem

    Volume 6, Issue 6, June 13, 2005, Page: 1010, Nico F. A. van der Vegt, Daniel Trzesniak, Besnik Kasumaj and Wilfred F. van Gunsteren

    Article first published online : 8 JUN 2005, DOI: 10.1002/cphc.200590011

  9. Novel Method for Probing the Specificity Binding Profile of Ligands: Applications to HIV Protease

    Chemical Biology & Drug Design

    Volume 71, Issue 5, May 2008, Pages: 387–407, Woody Sherman and Bruce Tidor

    Article first published online : 31 MAR 2008, DOI: 10.1111/j.1747-0285.2008.00659.x

  10. Energy–Entropy Compensation in the Transfer of Nonpolar Solutes from Water to Cosolvent/Water Mixtures

    ChemPhysChem

    Volume 5, Issue 1, January 23, 2004, Pages: 144–147, Nico F. A. van der Vegt, Daniel Trzesniak, Besnik Kasumaj and Wilfred F. van Gunsteren

    Article first published online : 19 JAN 2004, DOI: 10.1002/cphc.200300918

  11. Osmolyte-induced changes in protein conformational equilibria

    Biopolymers

    Volume 53, Issue 4, 5 April 2000, Pages: 293–307, Aleister J. Saunders, Paula R. Davis-Searles, Devon L. Allen, Gary J. Pielak and Dorothy A. Erie

    Article first published online : 23 FEB 2000, DOI: 10.1002/(SICI)1097-0282(20000405)53:4<293::AID-BIP2>3.0.CO;2-T

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    The SUN41 and SUN42 genes are essential for cell separation in Candida albicans

    Molecular Microbiology

    Volume 66, Issue 5, December 2007, Pages: 1256–1275, Arnaud Firon, Sylvie Aubert, Ismaïl Iraqui, Stéphanie Guadagnini, Sophie Goyard, Marie-Christine Prévost, Guilhem Janbon and Christophe D'Enfert

    Article first published online : 12 NOV 2007, DOI: 10.1111/j.1365-2958.2007.06011.x

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    Pair interaction energy decomposition analysis

    Journal of Computational Chemistry

    Volume 28, Issue 1, 15 January 2007, Pages: 222–237, Dmitri G. Fedorov and Kazuo Kitaura

    Article first published online : 15 NOV 2006, DOI: 10.1002/jcc.20496

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    Cardioprotective Effect of Sulphonated Formononetin on Acute Myocardial Infarction in Rats

    Basic & Clinical Pharmacology & Toxicology

    Volume 108, Issue 6, June 2011, Pages: 390–395, Shumin Zhang, Xuexi Tang, Jingwei Tian, Chunmei Li, Guanbo Zhang, Wanglin Jiang and Zunting Zhang

    Article first published online : 14 FEB 2011, DOI: 10.1111/j.1742-7843.2011.00676.x

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    Identification of New Peptide Ligands for Epidermal Growth Factor Receptor Using Phage Display and Computationally Modeling their Mode of Binding

    Chemical Biology & Drug Design

    Volume 79, Issue 3, March 2012, Pages: 246–259, Maryam Hamzeh-Mivehroud, Ali Mahmoudpour and Siavoush Dastmalchi

    Article first published online : 11 JAN 2012, DOI: 10.1111/j.1747-0285.2011.01282.x

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    Insight into Selectivity of Peptidomimetic Inhibitors with Modified Statine Core for Plasmepsin II of Plasmodium falciparum over Human Cathepsin D

    Chemical Biology & Drug Design

    Volume 79, Issue 4, April 2012, Pages: 411–430, Brice Dali, Melalie Keita, Eugene Megnassan, Vladimir Frecer and Stanislav Miertus

    Article first published online : 21 MAR 2012, DOI: 10.1111/j.1747-0285.2011.01276.x

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    Improved asymmetry prediction for short interfering RNAs

    FEBS Journal

    Volume 281, Issue 1, January 2014, Pages: 320–330, Amanda P. Malefyt, Ming Wu, Daniel B. Vocelle, Sean J. Kappes, Stephen D. Lindeman, Christina Chan and S. Patrick Walton

    Article first published online : 2 JAN 2014, DOI: 10.1111/febs.12599

  18. Simplification of the CBS-QB3 method for predicting gas-phase deprotonation free energies

    International Journal of Quantum Chemistry

    Volume 110, Issue 2, February 2010, Pages: 323–330, Rodrigo Casasnovas, Juan Frau, Joaquín Ortega-Castro, Antoni Salvà, Josefa Donoso and Francisco Muñoz

    Article first published online : 3 JUN 2009, DOI: 10.1002/qua.22170

  19. Anatomy of specific interactions between λ repressor and operator DNA

    Proteins: Structure, Function, and Bioinformatics

    Volume 53, Issue 1, October 2003, Pages: 33–43, Motohisa Oobatake, Hidetoshi Kono, Yifei Wang and Akinori Sarai

    Article first published online : 5 AUG 2003, DOI: 10.1002/prot.10438

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    Designing highly active siRNAs for therapeutic applications

    FEBS Journal

    Volume 277, Issue 23, December 2010, Pages: 4806–4813, S. Patrick Walton, Ming Wu, Joseph A. Gredell and Christina Chan

    Article first published online : 16 NOV 2010, DOI: 10.1111/j.1742-4658.2010.07903.x