Search Results

There are 14881 results for: content related to: Polarizable simulations with second order interaction model (POSSIM) force field: Developing parameters for protein side-chain analogues

  1. A hierarchical algorithm for fast debye summation with applications to small angle scattering

    Journal of Computational Chemistry

    Volume 33, Issue 25, 30 September 2012, Pages: 1981–1996, Nail A. Gumerov, Konstantin Berlin, David Fushman and Ramani Duraiswami

    Article first published online : 18 JUN 2012, DOI: 10.1002/jcc.23025

  2. Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

    Journal of Computational Chemistry

    Volume 33, Issue 28, 30 October 2012, Pages: 2250–2275, An Ghysels, Benjamin T. Miller, Frank C. Pickard IV and Bernard R. Brooks

    Article first published online : 3 SEP 2012, DOI: 10.1002/jcc.23076

  3. MesoBioNano explorer—A universal program for multiscale computer simulations of complex molecular structure and dynamics

    Journal of Computational Chemistry

    Volume 33, Issue 30, 15 November 2012, Pages: 2412–2439, Ilia A. Solov'yov, Alexander V. Yakubovich, Pavel V. Nikolaev, Ilya Volkovets and Andrey V. Solov'yov

    Article first published online : 11 SEP 2012, DOI: 10.1002/jcc.23086

  4. Block-adaptive quantum mechanics: An adaptive divide-and-conquer approach to interactive quantum chemistry

    Journal of Computational Chemistry

    Volume 34, Issue 6, 5 March 2013, Pages: 492–504, Maël Bosson, Sergei Grudinin and Stephane Redon

    Article first published online : 29 OCT 2012, DOI: 10.1002/jcc.23157

    Corrected by:

    Errata: Characterization of PDZ domain-peptide interaction interface based on energetic patterns

    Vol. 81, Issue 9, 1676, Article first published online: 23 AUG 2013

  5. You have full text access to this OnlineOpen article
    Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

    Journal of Computational Chemistry

    Volume 35, Issue 16, 15 June 2014, Pages: 1165–1198, Chérif F. Matta

    Article first published online : 28 APR 2014, DOI: 10.1002/jcc.23608

  6. Exact ligand cone angles

    Journal of Computational Chemistry

    Volume 34, Issue 14, 30 May 2013, Pages: 1189–1197, Jenna A. Bilbrey, Arianna H. Kazez, Jason Locklin and Wesley D. Allen

    Article first published online : 13 FEB 2013, DOI: 10.1002/jcc.23217

  7. OOPSE: An object-oriented parallel simulation engine for molecular dynamics

    Journal of Computational Chemistry

    Volume 26, Issue 3, February 2005, Pages: 252–271, Matthew A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher J. Fennell and J. Daniel Gezelter

    Article first published online : 21 DEC 2004, DOI: 10.1002/jcc.20161

  8. On the structure of the inverse kinematics map of a fragment of protein backbone

    Journal of Computational Chemistry

    Volume 29, Issue 1, 15 January 2008, Pages: 50–68, R. J. Milgram, Guanfeng Liu and J. C. Latombe

    Article first published online : 24 MAY 2007, DOI: 10.1002/jcc.20755

  9. Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations

    Journal of Computational Chemistry

    Volume 29, Issue 16, December 2008, Pages: 2722–2736, N. Flocke and V. Lotrich

    Article first published online : 21 MAY 2008, DOI: 10.1002/jcc.21018

  10. Multigrid solver for the reference interaction site model of molecular liquids theory

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1982–1992, Volodymyr P. Sergiievskyi, Wolfgang Hackbusch and Maxim V. Fedorov

    Article first published online : 31 MAR 2011, DOI: 10.1002/jcc.21783

  11. A comparative study of molecular dynamics in Cartesian and in internal coordinates: Dynamical instability in the latter caused by nonlinearity of the equations of motion

    Journal of Computational Chemistry

    Volume 28, Issue 6, 30 April 2007, Pages: 1107–1118, Sang-Ho Lee, Kim Palmo and Samuel Krimm

    Article first published online : 5 FEB 2007, DOI: 10.1002/jcc.20627

  12. You have free access to this content
    Why does electron sharing lead to covalent bonding? A variational analysis

    Journal of Computational Chemistry

    Volume 28, Issue 1, 15 January 2007, Pages: 391–410, Klaus Ruedenberg and Michael W. Schmidt

    Article first published online : 1 DEC 2006, DOI: 10.1002/jcc.20553

  13. You have free access to this content
    Bond order and valence indices: A personal account

    Journal of Computational Chemistry

    Volume 28, Issue 1, 15 January 2007, Pages: 204–221, I. Mayer

    Article first published online : 26 OCT 2006, DOI: 10.1002/jcc.20494

  14. Multibaric–multithermal ensemble molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 27, Issue 3, February 2006, Pages: 379–395, Hisashi Okumura and Yuko Okamoto

    Article first published online : 28 DEC 2005, DOI: 10.1002/jcc.20351

  15. On the efficient evaluation of Fourier patterns for nanoparticles and clusters

    Journal of Computational Chemistry

    Volume 27, Issue 9, 15 July 2006, Pages: 995–1008, Antonio Cervellino, Cinzia Giannini and Antonietta Guagliardi

    Article first published online : 17 APR 2006, DOI: 10.1002/jcc.20407

  16. Numerical examination of the extended phase-space volume-preserving integrator by the Nosé-Hoover molecular dynamics equations

    Journal of Computational Chemistry

    Volume 30, Issue 12, September 2009, Pages: 1799–1815, Séverine Queyroy, Haruki Nakamura and Ikuo Fukuda

    Article first published online : 17 DEC 2008, DOI: 10.1002/jcc.21181

  17. Electrostatic energies and forces computed without explicit interparticle interactions: A linear time complexity formulation

    Journal of Computational Chemistry

    Volume 26, Issue 8, June 2005, Pages: 755–787, Robert J. Petrella and Martin Karplus

    Article first published online : 30 MAR 2005, DOI: 10.1002/jcc.20197

  18. Thermodynamics of chemical reactions with COSMO-RS: The extreme case of charge separation or recombination

    Journal of Computational Chemistry

    Volume 33, Issue 14, 30 May 2012, Pages: 1304–1320, Peter Deglmann and Stephan Schenk

    Article first published online : 20 MAR 2012, DOI: 10.1002/jcc.22961

  19. The GROMOS software for biomolecular simulation: GROMOS05

    Journal of Computational Chemistry

    Volume 26, Issue 16, December 2005, Pages: 1719–1751, Markus Christen, Philippe H. Hünenberger, Dirk Bakowies, Riccardo Baron, Roland Bürgi, Daan P. Geerke, Tim N. Heinz, Mika A. Kastenholz, Vincent Kräutler, Chris Oostenbrink, Christine Peter, Daniel Trzesniak and Wilfred F. van Gunsteren

    Article first published online : 6 OCT 2005, DOI: 10.1002/jcc.20303

  20. Accurate and fast algorithm of the molecular incomplete gamma function with a complex argument

    Journal of Computational Chemistry

    Volume 25, Issue 5, 15 April 2004, Pages: 739–748, Kazuhiro Ishida

    Article first published online : 11 FEB 2004, DOI: 10.1002/jcc.20002