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There are 15207 results for: content related to: Critical test of PM 3-calculated proton affinities

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  1. Proton affinities of molecules containing nitrogen and oxygen: comparing ab initio and semiempirical results to experiments

    International Journal of Quantum Chemistry

    Volume 43, Issue 6, 10 August 1992, Pages: 783–800, Judy L. Ozment and Ann M. Schmiedekamp

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560430606

  2. Evaluation of MNDO calculated proton affinities

    Journal of Computational Chemistry

    Volume 5, Issue 3, June 1984, Pages: 230–236, Santiago Olivella, Felix Urpi and Jaume Vilarrasa

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540050304

  3. Proton cyclotron echoes and spurs observed on Alouette II and ISIS II

    Radio Science

    Volume 22, Issue 4, July-August 1987, Pages: 671–686, R. E. Horita

    Article first published online : 7 DEC 2012, DOI: 10.1029/RS022i004p00671

  4. The linear interaction energy method for the prediction of protein stability changes upon mutation

    Proteins: Structure, Function, and Bioinformatics

    Volume 80, Issue 1, January 2012, Pages: 111–125, Lauren Wickstrom, Emilio Gallicchio and Ronald M. Levy

    Article first published online : 31 OCT 2011, DOI: 10.1002/prot.23168

  5. Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain

    Journal of Computational Chemistry

    Volume 32, Issue 10, 30 July 2011, Pages: 2254–2263, Victor M. Anisimov and Claudio N. Cavasotto

    Article first published online : 11 APR 2011, DOI: 10.1002/jcc.21808

  6. MATCH: An atom-typing toolset for molecular mechanics force fields

    Journal of Computational Chemistry

    Volume 33, Issue 2, 15 January 2012, Pages: 189–202, Joseph D. Yesselman, Daniel J. Price, Jennifer L. Knight and Charles L. Brooks III

    Article first published online : 1 NOV 2011, DOI: 10.1002/jcc.21963

  7. The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators

    Journal of Computational Chemistry

    Volume 23, Issue 5, 15 April 2002, Pages: 517–529, Emilio Gallicchio, Linda Yu Zhang and Ronald M. Levy

    Article first published online : 11 FEB 2002, DOI: 10.1002/jcc.10045

  8. Semiempirical evaluation for proton affinities of phosphorus compounds

    International Journal of Quantum Chemistry

    Volume 48, Issue 6, 15 December 1993, Pages: 343–354, Adriana B. Pierini and José S. Duca

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560480602

  9. Theoretical calculations of proton affinities of azines. Prediction of the relative basicities and preferred protonation sites

    Journal of Computational Chemistry

    Volume 9, Issue 7, October/November 1988, Pages: 784–789, Javier Fernández Sanz, Julio Anguiano and Jaume Vilarrasa

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540090709

  10. Calculation of barriers to proton transfer using a variety of electron correlation methods

    International Journal of Quantum Chemistry

    Volume 44, Issue S26, 14/21 March 1992, Pages: 817–835, Karl Luth and Steve Scheiner

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560440872

  11. OPLS all-atom force field for carbohydrates

    Journal of Computational Chemistry

    Volume 18, Issue 16, December 1997, Pages: 1955–1970, Wolfgang Damm, Antonio Frontera, Julian Tirado–Rives and William L. Jorgensen

    Article first published online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199712)18:16<1955::AID-JCC1>3.0.CO;2-L

  12. Proton Affinities

    Standard Article

    Encyclopedia of Computational Chemistry

    Brian J. Smith

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.caa001

  13. Calculation of the water–cyclohexane transfer free energies of neutral amino acid side-chain analogs using the OPLS all-atom force field

    Journal of Computational Chemistry

    Volume 24, Issue 15, 30 November 2003, Pages: 1930–1935, Justin L. MacCallum and D. Peter Tieleman

    Article first published online : 23 SEP 2003, DOI: 10.1002/jcc.10328

  14. Theoretical studies on the structure and protonation of Cu(II) complexes of a series of tripodal aliphatic tetraamines: Good correlations with the experimental data

    Journal of Computational Chemistry

    Volume 31, Issue 13, October 2010, Pages: 2371–2380, Sadegh Salehzadeh and Mehdi Bayat

    Article first published online : 25 MAR 2010, DOI: 10.1002/jcc.21530

  15. Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models

    Journal of Computational Chemistry

    Volume 33, Issue 29, 5 November 2012, Pages: 2340–2350, Sushil Kumar Mishra, Johan Sund, Johan Åqvist and Jaroslav Koča

    Article first published online : 27 JUL 2012, DOI: 10.1002/jcc.23081

  16. Theoretical approach to cationic polymerization of alkenylfuranes

    Die Makromolekulare Chemie

    Volume 191, Issue 2, February 1990, Pages: 281–287, J. Raul Alvarez, Luis Montero and Ricardo Martinez

    Article first published online : 12 MAR 2003, DOI: 10.1002/macp.1990.021910202

  17. You have full text access to this OnlineOpen article
    A theoretical study of the active sites of papain and S195C rat trypsin: Implications for the low reactivity of mutant serine proteinases

    Protein Science

    Volume 5, Issue 7, July 1996, Pages: 1355–1365, Allan J. Beveridge

    Article first published online : 31 DEC 2008, DOI: 10.1002/pro.5560050714

  18. Computational study of the proton affinity and basicity of structurally diverse α1-adrenoceptor ligands

    Journal of Physical Organic Chemistry

    Volume 25, Issue 4, April 2012, Pages: 351–360, C. Matijssen, G. K. Kinsella, G. W. Watson and I. Rozas

    Article first published online : 25 OCT 2011, DOI: 10.1002/poc.1940

  19. Theoretical study of the proton affinities of 2-, 3-, and 4-monosubstituted pyridines in the gas phase by means of MINDO/3, MNDO, and AM1

    Journal of Computational Chemistry

    Volume 10, Issue 4, June 1989, Pages: 449–467, R. Voets, J.-P. François, J. M. L. Martin, J. Mullens, J. Yperman and L. C. Van Poucke

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540100403

  20. You have full text access to this OnlineOpen article
    Obtaining Unbiased Estimates of Tagging SNP Performance

    Annals of Human Genetics

    Volume 70, Issue 2, March 2006, Pages: 254–261, M. M. Iles

    Article first published online : 11 AUG 2005, DOI: 10.1111/j.1529-8817.2005.00212.x

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