• Issue

    Journal of Computational Chemistry: Volume 29, Issue 1

    1-155
    15 January 2008
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Comment on “Aromatic-Backbone Interactions in Model α-Helical Peptides” [Palermo et al., J Comput Chem 2007, 28, 1208]

Tanja Van Mourik, 
  • Pages: 1-3
  • First Published: 13 November 2007
Comment on “Aromatic-Backbone Interactions in Model α-Helical Peptides” [Palermo et al., J Comput Chem 2007, 28, 1208]

Reply to “Comment on Aromatic-Backbone Interactions in Model α-Helical Peptides”

József Csontos,  Nicholas Y. Palermo,  Richard F. Murphy,  Sándor Lovas, 
  • Pages: 4-7
  • First Published: 13 November 2007

Manager–worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks

Michael T. Feldmann,  Julian C. Cummings,  David R. Kent IV,  Richard P. Muller,  William A. Goddard III, 
  • Pages: 8-16
  • First Published: 05 October 2007
Manager–worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks

Molecular mechanics parameters for the FapydG DNA lesion

Kun Song,  Viktor Hornak,  Carlos De Los Santos,  Arthur P. Grollman,  Carlos Simmerling, 
  • Pages: 17-23
  • First Published: 05 June 2007
Molecular mechanics parameters for the FapydG DNA lesion

Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields

Lula Rosso,  Ian R. Gould, 
  • Pages: 24-37
  • First Published: 01 October 2007
Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields

Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure

Katrin Spiegel,  Alessandra Magistrato,  Patrick Maurer,  Paolo Ruggerone,  Ursula Rothlisberger,  Paolo Carloni,  Jan Reedijk,  Michael L. Klein, 
  • Pages: 38-49
  • First Published: 17 August 2007
Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure

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

R. J. Milgram,  Guanfeng Liu,  J. C. Latombe, 
  • Pages: 50-68
  • First Published: 24 May 2007
On the structure of the inverse kinematics map of a fragment of protein backbone

Ab initio calculations on π-stacked thiophene dimer, trimer, and tetramer: Structure, interaction energy, cooperative effects, and intermolecular electronic parameters

Francisco Rodríguez-Ropero,  Jordi Casanovas,  Carlos Alemán, 
  • Pages: 69-78
  • First Published: 25 June 2007
Ab initio calculations on π-stacked thiophene dimer, trimer, and tetramer: Structure, interaction energy, cooperative effects, and intermolecular electronic parameters

Stochastic simulation of physicochemical processes performance over supported metal nanoparticles

Evgenii V. Kovalyov,  Vladimir I. Elokhin,  Aleksandr V. Myshlyavtsev, 
  • Pages: 79-86
  • First Published: 21 May 2007
Stochastic simulation of physicochemical processes performance over supported metal nanoparticles

Highly accurate biomolecular electrostatics in continuum dielectric environments

Y. C. Zhou,  Michael Feig,  G. W. Wei, 
  • Pages: 87-97
  • First Published: 16 May 2007
Highly accurate biomolecular electrostatics in continuum dielectric environments

Reaction of hypochlorous acid with imidazole: Formation of 2-chloro- and 2-oxoimidazoles

N. R. Jena,  P. S. Kushwaha,  P. C. Mishra, 
  • Pages: 98-107
  • First Published: 16 May 2007
Reaction of hypochlorous acid with imidazole: Formation of 2-chloro- and 2-oxoimidazoles

Shapelets: Possibilities and limitations of shape-based virtual screening

Ewgenij Proschak,  Matthias Rupp,  Swetlana Derksen,  Gisbert Schneider, 
  • Pages: 108-114
  • First Published: 21 May 2007
Shapelets: Possibilities and limitations of shape-based virtual screening

The Jahn-Teller effect of the Cr2+ ion in aqueous solution: Ab initio QM/MM molecular dynamics simulations

Chinapong Kritayakornupong, 
  • Pages: 115-121
  • First Published: 05 June 2007
The Jahn-Teller effect of the Cr2+ ion in aqueous solution: Ab initio QM/MM molecular dynamics simulations

New all-atom force field for molecular dynamics simulation of an AlPO4-34 molecular sieve

Matej Praprotnik,  Stanko Hočevar,  Milan Hodošček,  Matej Penca,  Dušanka Janežič, 
  • Pages: 122-129
  • First Published: 01 June 2007
New all-atom force field for molecular dynamics simulation of an AlPO4-34 molecular sieve

Electric field convergence versus atomic basis sets in all-siliceous zeolites

A. V. Larin,  D. N. Trubnikov,  D. P. Vercauteren, 
  • Pages: 130-138
  • First Published: 05 June 2007
Electric field convergence versus atomic basis sets in all-siliceous zeolites

Improving the efficiency of the NEB reaction path finding algorithm

Ignacio Fdez. Galván,  Martin J. Field, 
  • Pages: 139-143
  • First Published: 01 June 2007
Improving the efficiency of the NEB reaction path finding algorithm

Erratum

Free Access

Complete maps of molecular-loop conformational spaces

Josep M. Porta,  Lluís Ros,  Federico Thomas,  Francesc Corcho,  Josep Cantó,  Juan Jesús Pérez, 
  • Pages: 144-155
  • First Published: 18 October 2007