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There are 18022 results for: content related to: Glossary

  1. Use of Force Fields in Materials Modeling

    Reviews in Computational Chemistry, Volume 16

    Jörg-Rüdiger Hill, Clive M. Freeman, Lalitha Subramanian, Pages: 141–216, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125939.ch3

  2. Molecular Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds

    Reviews in Computational Chemistry, Volume 6

    Clark R. Landis, Daniel M. Root, Thomas Cleveland, Pages: 73–148, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125830.ch2

  3. Molecular mechanics force-field parameterization procedures

    Journal of Computational Chemistry

    Volume 5, Issue 5, October 1984, Pages: 486–499, A. J. Hopfinger and R. A. Pearlstein

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540050510

  4. Ab initio construction of polypeptide fragments: Accuracy of loop decoy discrimination by an all-atom statistical potential and the AMBER force field with the Generalized Born solvation model

    Proteins: Structure, Function, and Bioinformatics

    Volume 51, Issue 1, 1 April 2003, Pages: 21–40, Paul I. W. de Bakker, Mark A. DePristo, David F. Burke and Tom L. Blundell

    Version of Record online : 8 FEB 2003, DOI: 10.1002/prot.10235

  5. iATTRACT: Simultaneous global and local interface optimization for protein–protein docking refinement

    Proteins: Structure, Function, and Bioinformatics

    Volume 83, Issue 2, February 2015, Pages: 248–258, Christina E. M. Schindler, Sjoerd J. de Vries and Martin Zacharias

    Version of Record online : 18 DEC 2014, DOI: 10.1002/prot.24728

  6. Dipole interaction model predicted π−π* circular dichroism of cyclo(l-Pro)3 using structures created by semi-empirical, ab initio, and molecular mechanics methods

    The Journal of Peptide Research

    Volume 61, Issue 4, April 2003, Pages: 189–201, S.L. Lowe, R.R. Pandey, J. Czlapinski, G. Kie-Adams, M.R. Hoffmann, K.A. Thomasson and Ken S. Pierce

    Version of Record online : 2 APR 2003, DOI: 10.1034/j.1399-3011.2003.00046.x

  7. Abinitio and Semiempirical Methods

    Standard Article

    Encyclopedia of Inorganic Chemistry

    Serge I. Gorelsky

    Published Online : 15 SEP 2009, DOI: 10.1002/0470862106.ia611

  8. Comparison of the molecular mechanics + generalized Born/surface area and the ab initio + Monte Carlo simulation methods in estimating conformational equilibria in aqueous solution

    Journal of Computational Chemistry

    Volume 15, Issue 11, November 1994, Pages: 1228–1240, Peter I. Nagy, Joseph E. Bitar and Douglas A. Smith

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540151105

  9. Ab initio and molecular mechanics (MM3) calculations on alkyl- and arylboronic acids

    Journal of Physical Organic Chemistry

    Volume 11, Issue 6, June 1998, Pages: 378–386, Xiannong Chen, Guyan Liang, David Whitmire and J. Phillip Bowen

    Version of Record online : 18 DEC 1998, DOI: 10.1002/(SICI)1099-1395(199806)11:6<378::AID-POC987>3.0.CO;2-5

  10. You have free access to this content
    Conformational analysis of the sialylα(2[RIGHTWARDS ARROW]3/6)N-acetyllactosamine structural element occurring in glycoproteins, by two-dimensional NOE 1H-NMR spectroscopy in combination with energy calculations by hard-sphere exo-anomeric and molecular mechanics force-field with hydrogen-bonding potential

    European Journal of Biochemistry

    Volume 178, Issue 3, January 1989, Pages: 727–739, Jan BREG, Loes M. J. KROON-BATENBURG, Gérard STRECKER, Jean MONTREUIL and Johannes F. G. VLIEGENTHART

    Version of Record online : 3 MAR 2005, DOI: 10.1111/j.1432-1033.1989.tb14504.x

  11. You have free access to this content
    A semiempirical free energy force field with charge-based desolvation

    Journal of Computational Chemistry

    Volume 28, Issue 6, 30 April 2007, Pages: 1145–1152, Ruth Huey, Garrett M. Morris, Arthur J. Olson and David S. Goodsell

    Version of Record online : 1 FEB 2007, DOI: 10.1002/jcc.20634

  12. You have free access to this content
    Inclusion of solvation free energy with molecular mechanics energy: Alanyl dipeptide as a test case

    Protein Science

    Volume 1, Issue 3, March 1992, Pages: 396–400, Celia A. Schiffer, James W. Caldwell, Robert M. Stroud and Peter A. Kollman

    Version of Record online : 31 DEC 2008, DOI: 10.1002/pro.5560010311

  13. Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy

    Journal of Computational Chemistry

    Volume 18, Issue 4, March 1997, Pages: 449–462, Volkhard Helms and Rebecca C. Wade

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199703)18:4<449::AID-JCC1>3.0.CO;2-T

  14. Distinguish protein decoys by Using a scoring function based on a new AMBER force field, short molecular dynamics simulations, and the generalized born solvent model

    Proteins: Structure, Function, and Bioinformatics

    Volume 55, Issue 3, 15 May 2004, Pages: 620–634, Mathew C. Lee and Yong Duan

    Version of Record online : 1 APR 2004, DOI: 10.1002/prot.10470

  15. Abinitio and Semiempirical Methods

    Standard Article

    Encyclopedia of Inorganic and Bioinorganic Chemistry

    Serge I. Gorelsky

    Published Online : 15 DEC 2011, DOI: 10.1002/9781119951438.eibc0377

  16. Accurate conformation-dependent molecular electrostatic potentials for high-throughput in silico drug discovery

    Journal of Computational Chemistry

    Volume 31, Issue 8, June 2010, Pages: 1722–1732, J. Santeri Puranen, Mikko J. Vainio and Mark S. Johnson

    Version of Record online : 17 DEC 2009, DOI: 10.1002/jcc.21460

  17. Force field development for organic molecules: Modifying dihedral and 1–n pair interaction parameters

    Journal of Computational Chemistry

    Volume 36, Issue 6, March 5, 2015, Pages: 376–384, Siyan Chen, Shasha Yi, Wenmei Gao, Chuncheng Zuo and Zhonghan Hu

    Version of Record online : 8 DEC 2014, DOI: 10.1002/jcc.23808

  18. A molecular mechanics model for imatinib and imatinib:kinase binding

    Journal of Computational Chemistry

    Volume 31, Issue 7, May 2010, Pages: 1550–1560, Alexey Aleksandrov and Thomas Simonson

    Version of Record online : 17 DEC 2009, DOI: 10.1002/jcc.21442

  19. Free Energy Calculations: Use and Limitations in Predicting Ligand Binding Affinities

    Reviews in Computational Chemistry, Volume 16

    M. Rami Reddy, Mark D. Erion, Atul Agarwal, Pages: 217–304, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125939.ch4

  20. Introduction to Zeolite Modeling

    Reviews in Computational Chemistry, Volume 14

    Bastiaan Van De Graaf, Swie Lan Njo, Konstantin S. Smirnov, Pages: 137–223, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125915.ch3