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There are 31782 results for: content related to: CHARMM : A program for macromolecular energy, minimization, and dynamics calculations

  1. Conformational sampling using high-temperature molecular dynamics

    Biopolymers

    Volume 29, Issue 14, December 1990, Pages: 1847–1862, Robert E. Bruccoleri and Martin Karplus

    Version of Record online : 1 FEB 2004, DOI: 10.1002/bip.360291415

  2. Symmetrization of the AMBER and CHARMM force fields

    Journal of Computational Chemistry

    Volume 31, Issue 7, May 2010, Pages: 1402–1409, Edyta Małolepsza, Birgit Strodel, Mey Khalili, Semen Trygubenko, Szilard N. Fejer and David J. Wales

    Version of Record online : 15 JAN 2010, DOI: 10.1002/jcc.21425

    Corrected by:

    Erratum: Erratum: Symmetrization of the AMBER and CHARMM force fields [J. Comp. Chem. 31, 1402]

    Vol. 33, Issue 27, 2209, Version of Record online: 27 JUL 2012

  3. Virtual rigid body dynamics

    Biopolymers

    Volume 31, Issue 1, January 1991, Pages: 77–100, Teresa Head-Cordon and Charles L. Brooks III

    Version of Record online : 1 FEB 2004, DOI: 10.1002/bip.360310108

  4. The hinge-bending mode of a lysozyme–inhibitor complex

    Biopolymers

    Volume 25, Issue 9, September 1986, Pages: 1767–1802, Robert E. Bruccoleri, Martin Karplus and J. Andrew McCammon

    Version of Record online : 1 FEB 2004, DOI: 10.1002/bip.360250916

  5. Recent developments and applications of the CHARMM force fields

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 1, January/February 2012, Pages: 167–185, Xiao Zhu, Pedro E. M. Lopes and Alexander D. MacKerell Jr

    Version of Record online : 28 JUN 2011, DOI: 10.1002/wcms.74

  6. Empirical energy functions for energy minimization and dynamics of nucleic acids

    Journal of Computational Chemistry

    Volume 7, Issue 5, October 1986, Pages: 591–616, Lennart Nilsson and Martin Karplus

    Version of Record online : 1 SEP 2004, DOI: 10.1002/jcc.540070502

  7. MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries

    Journal of Computational Chemistry

    Volume 20, Issue 7, May 1999, Pages: 730–748, Thomas A. Halgren

    Version of Record online : 9 APR 1999, DOI: 10.1002/(SICI)1096-987X(199905)20:7<730::AID-JCC8>3.0.CO;2-T

  8. Development of modified force field for cation–amino acid interactions: Ab initio-derived empirical correction terms with comments on cation–π interactions

    Journal of Computational Chemistry

    Volume 19, Issue 13, October 1998, Pages: 1515–1525, Oreola Donini and Donald F. Weaver

    Version of Record online : 6 JAN 1999, DOI: 10.1002/(SICI)1096-987X(199810)19:13<1515::AID-JCC8>3.0.CO;2-T

  9. Assessing the quality of absolute hydration free energies among CHARMM-compatible ligand parameterization schemes

    Journal of Computational Chemistry

    Volume 34, Issue 11, 30 April 2013, Pages: 893–903, Jennifer L. Knight, Joseph D. Yesselman and Charles L. Brooks III

    Version of Record online : 7 JAN 2013, DOI: 10.1002/jcc.23199

  10. Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations

    Journal of Computational Chemistry

    Volume 33, Issue 31, 5 December 2012, Pages: 2451–2468, Wenbo Yu, Xibing He, Kenno Vanommeslaeghe and Alexander D. MacKerell Jr.

    Version of Record online : 23 JUL 2012, DOI: 10.1002/jcc.23067

  11. Modification of the CHARMM force field for DMPC lipid bilayer

    Journal of Computational Chemistry

    Volume 29, Issue 14, 15 November 2008, Pages: 2359–2369, Carl-Johan Högberg, Alexei M. Nikitin and Alexander P. Lyubartsev

    Version of Record online : 29 MAY 2008, DOI: 10.1002/jcc.20974

  12. Studying protein folding on the Grid: experiences using CHARMM on NPACI resources under Legion

    Concurrency and Computation: Practice and Experience

    Volume 16, Issue 4, 10 April 2004, Pages: 385–397, Anand Natrajan, Michael Crowley, Nancy Wilkins-Diehr, Marty A. Humphrey, Anthony D. Fox, Andrew S. Grimshaw and Charles L. Brooks III

    Version of Record online : 19 JAN 2004, DOI: 10.1002/cpe.763

  13. Active site dynamics of acyl-chymotrypsin

    Proteins: Structure, Function, and Bioinformatics

    Volume 16, Issue 2, June 1993, Pages: 172–194, Setsuko Nakagawa, Hsiang-Ai Yu, Dr. Martin Karplus and Hideaki Urneyama

    Version of Record online : 3 FEB 2004, DOI: 10.1002/prot.340160205

  14. Structural and energetic parameters of Ca2+ binding to peptides and proteins

    Biopolymers

    Volume 27, Issue 12, December 1988, Pages: 1865–1886, Kenzi Hori, Joseph N. Kushick and Harel Weinstein

    Version of Record online : 17 FEB 2004, DOI: 10.1002/bip.360271202

  15. Necessary conditions for avoiding incorrect polypeptide folds in conformational search by energy minimization

    Biopolymers

    Volume 33, Issue 1, January 1993, Pages: 173–192, S. Vajda, M. S. Jafri, O. U. Sezerman and C. DeLisi

    Version of Record online : 1 FEB 2004, DOI: 10.1002/bip.360330117

  16. Simulation of multiphase systems utilizing independent force fields to control intraphase and interphase behavior

    Journal of Computational Chemistry

    Volume 33, Issue 16, 15 June 2012, Pages: 1458–1466, Pradip K. Biswas, Nadeem A. Vellore, Jeremy A. Yancey, Tugba G. Kucukkal, Galen Collier, Bernard R. Brooks, Steven J. Stuart and Robert A. Latour

    Version of Record online : 4 APR 2012, DOI: 10.1002/jcc.22979

  17. Indoles at interfaces: Calculations of electrostatic effects with density functional and molecular dynamics methods

    International Journal of Quantum Chemistry

    Volume 75, Issue 3, 1999, Pages: 197–206, Thomas B. Woolf, Alan Grossfield and John G. Pearson

    Version of Record online : 21 SEP 1999, DOI: 10.1002/(SICI)1097-461X(1999)75:3<197::AID-QUA9>3.0.CO;2-8

  18. Force field parameters for sulfates and sulfamates based on ab initio calculations: Extensions of AMBER and CHARMm fields

    Journal of Computational Chemistry

    Volume 16, Issue 1, January 1995, Pages: 56–79, Cornelis J. M. Huige and Cornelis Altona

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540160106

  19. Validation of the general purpose QUANTA ®3.2/CHARMm® force field

    Journal of Computational Chemistry

    Volume 13, Issue 7, September 1992, Pages: 888–900, Frank A. Momany and Rebecca Rone

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540130714

  20. DARWIN: A program for docking flexible molecules

    Proteins: Structure, Function, and Bioinformatics

    Volume 41, Issue 2, 1 November 2000, Pages: 173–191, Jeffrey S. Taylor and Roger M. Burnett

    Version of Record online : 17 AUG 2000, DOI: 10.1002/1097-0134(20001101)41:2<173::AID-PROT30>3.0.CO;2-3