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There are 24709 results for: content related to: Assessment of molecular shape fluctuations along dynamic trajectories

  1. Molecular Shape Descriptors

    Reviews in Computational Chemistry, Volume 9

    Kenny B. Lipkowitz, Donald B. Boyd, Pages: 191–253, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125861.ch5

  2. Fluctuations in molecular size, entanglement complexity, and anisometry along molecular dynamics trajectories of short α-helices

    Biopolymers

    Volume 35, Issue 4, April 1995, Pages: 393–409, Gustavo A. Arteca

    Version of Record online : 1 FEB 2004, DOI: 10.1002/bip.360350407

  3. Global measure of molecular flexibility and shape fluctuations about conformational minima

    Journal of Computational Chemistry

    Volume 14, Issue 6, June 1993, Pages: 718–727, Gustavo A. Arteca

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540140613

  4. Ultrafast shape recognition to search compound databases for similar molecular shapes

    Journal of Computational Chemistry

    Volume 28, Issue 10, 30 July 2007, Pages: 1711–1723, Pedro J. Ballester and W. Graham Richards

    Version of Record online : 6 MAR 2007, DOI: 10.1002/jcc.20681

  5. You have free access to this content
    QSD quadratic shape descriptors. 2. Molecular docking using quadratic shape descriptors (QSDock)

    Proteins: Structure, Function, and Bioinformatics

    Volume 38, Issue 1, 1 January 2000, Pages: 79–94, Brian B. Goldman and W. Todd Wipke

    Version of Record online : 25 JAN 2000, DOI: 10.1002/(SICI)1097-0134(20000101)38:1<79::AID-PROT9>3.0.CO;2-U

  6. Analysis of molecular shape changes along reaction paths

    International Journal of Quantum Chemistry

    Volume 38, Issue 5, November 1990, Pages: 713–726, Gustavo A. Arteca and Paul G. Mezey

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560380512

  7. Characterization of global molecular shape transitions between “open” and “closed” protein conformations

    Biopolymers

    Volume 39, Issue 5, November 1996, Pages: 671–680, Gustavo A. Arteca

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-0282(199611)39:5<671::AID-BIP6>3.0.CO;2-T

  8. Molecular Shape Analysis

    Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes

    Johann Gasteiger, Pages: 302–319, 2008

    Published Online : 5 MAY 2008, DOI: 10.1002/9783527618279.ch10

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    Bibliography

    Molecular Descriptors for Chemoinformatics: Volume I: Alphabetical Listing / Volume II: Appendices, References, Volume 41

    Roberto Todeschini, Viviana Consonni, Pages: 1–241, 2010

    Published Online : 12 FEB 2010, DOI: 10.1002/9783527628766.biblio

  10. Proteins in vacuo: Denaturing and folding mechanisms studied with computer-simulated molecular dynamics

    Mass Spectrometry Reviews

    Volume 20, Issue 6, 2001, Pages: 402–422, Gustavo A. Arteca, C.T. Reimann and O. Tapia

    Version of Record online : 1 MAY 2002, DOI: 10.1002/mas.10012

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    Bibliography

    Handbook of Molecular Descriptors

    Roberto Todeschini, Viviana Consonni, Pages: 524–667, 2008

    Published Online : 4 MAR 2008, DOI: 10.1002/9783527613106.biblio

  12. Shape transitions in polymer mushrooms compressed by a finite-size obstacle

    International Journal of Quantum Chemistry

    Volume 65, Issue 5, 1997, Pages: 519–530, Gustavo A. Arteca

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)65:5<519::AID-QUA17>3.0.CO;2-Y

  13. Relative measure of geometrical entanglement to study folding–unfolding transitions. Application to analysis of molecular dynamics trajectories of proteins in vacuo

    International Journal of Quantum Chemistry

    Volume 80, Issue 4-5, 2000, Pages: 848–855, Gustavo A. Arteca and O. Tapia

    Version of Record online : 20 OCT 2000, DOI: 10.1002/1097-461X(2000)80:4/5<848::AID-QUA34>3.0.CO;2-D

  14. Analysis of three-dimensional molecular shape using surface area and molecular volume scaling descriptors

    International Journal of Quantum Chemistry

    Volume 70, Issue 4-5, 1998, Pages: 981–992, Gustavo A. Arteca

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)70:4/5<981::AID-QUA44>3.0.CO;2-#

  15. Shape transitions in confined polymer mushrooms with excluded-volume interaction

    Macromolecular Theory and Simulations

    Volume 8, Issue 2, March 1999, Pages: 137–146, Gustavo A. Arteca

    Version of Record online : 26 FEB 1999, DOI: 10.1002/(SICI)1521-3919(19990301)8:2<137::AID-MATS137>3.0.CO;2-H

  16. M

    Molecular Descriptors for Chemoinformatics: Volume I: Alphabetical Listing / Volume II: Appendices, References, Volume 41

    Roberto Todeschini, Viviana Consonni, Pages: 475–562, 2010

    Published Online : 12 FEB 2010, DOI: 10.1002/9783527628766.ch13

  17. I–Q

    Handbook of Molecular Descriptors

    Roberto Todeschini, Viviana Consonni, Pages: 227–365, 2008

    Published Online : 4 MAR 2008, DOI: 10.1002/9783527613106.ch1c

  18. Shape-based virtual screening with volumetric aligned molecular shapes

    Journal of Computational Chemistry

    Volume 35, Issue 25, September 30, 2014, Pages: 1824–1834, David Ryan Koes and Carlos J. Camacho

    Version of Record online : 22 JUL 2014, DOI: 10.1002/jcc.23690

  19. Two approaches to the concept of chemical species: Relations between potential energy and molecular shape

    International Journal of Quantum Chemistry

    Volume 36, Issue S23, 1/8 April 1989, Pages: 305–320, Gustavo A. Arteca and Paul G. Mezey

    Version of Record online : 19 JUN 2009, DOI: 10.1002/qua.560360834

  20. Shape groups of the electronic isodensity surfaces for small molecules: Shapes of 10-electron hydrides

    Journal of Computational Chemistry

    Volume 14, Issue 10, October 1993, Pages: 1172–1183, P. Duane Walker, Gustavo A. Arteca and Paul G. Mezey

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540141007