• Issue

    Journal of Computational Chemistry: Volume 27, Issue 11

    1119-1219
    August 2006
Previous Issue|Next Issue
Export Citation(s)Download PDF(s)

2D representation of protein secondary structure sequences and its applications

Liwei Liu,  Tianming Wang, 
  • Pages: 1119-1124
  • First Published: 23 May 2006
2D representation of protein secondary structure sequences and its applications

Accurate prediction of the blood–brain partitioning of a large set of solutes using ab initio calculations and genetic neural network modeling

Bahram Hemmateenejad,  Ramin Miri,  Mohammad A. Safarpour,  Ahmad R. Mehdipour, 
  • Pages: 1125-1135
  • First Published: 23 May 2006
Accurate prediction of the blood–brain partitioning of a large set of solutes using ab initio calculations and genetic neural network modeling

Multiple pathways in conformational transitions of the alanine dipeptide: An application of dynamic importance sampling

Hyunbum Jang,  Thomas B. Woolf, 
  • Pages: 1136-1141
  • First Published: 23 May 2006
Multiple pathways in conformational transitions of the alanine dipeptide: An application of dynamic importance sampling

Generalized simulated annealing applied to protein folding studies

Flavia P. Agostini,  Diogo De O. Soares-Pinto,  Marcelo A. Moret,  Carla Osthoff,  Pedro G. Pascutti, 
  • Pages: 1142-1155
  • First Published: 26 May 2006
Generalized simulated annealing applied to protein folding studies

A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2− complex ion

Ivan Infante,  Bas van Stralen,  Lucas Visscher, 
  • Pages: 1156-1162
  • First Published: 26 May 2006
A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2− complex ion

A multiple time step algorithm compatible with a large number of distance classes and an arbitrary distance dependence of the time step size for the fast evaluation of nonbonded interactions in molecular simulations

Vincent Kräutler,  Philippe H. Hünenberger, 
  • Pages: 1163-1176
  • First Published: 31 May 2006
A multiple time step algorithm compatible with a large number of distance classes and an arbitrary distance dependence of the time step size for the fast evaluation of nonbonded interactions in molecular simulations

Ab initio protein fold prediction using evolutionary algorithms: Influence of design and control parameters on performance

Dusan P. Djurdjevic,  Mark J. Biggs, 
  • Pages: 1177-1195
  • First Published: 02 June 2006
Ab initio protein fold prediction using evolutionary algorithms: Influence of design and control parameters on performance

Coronavirus phylogeny based on 2D graphical representation of DNA sequence

Bo Liao,  Xuyu Xiang,  Wen Zhu, 
  • Pages: 1196-1202
  • First Published: 02 June 2006
Coronavirus phylogeny based on 2D graphical representation of DNA sequence

A new approach to counterpoise correction to BSSE

Annia Galano,  J. Raúl Alvarez–Idaboy, 
  • Pages: 1203-1210
  • First Published: 02 June 2006
A new approach to counterpoise correction to BSSE

Simulation of phase separation in alcohol/water mixtures using two-body force field and standard molecular dynamics

E. S. Ferrari,  R. C. Burton,  R. J. Davey,  A. Gavezzotti, 
  • Pages: 1211-1219
  • First Published: 06 June 2006
Simulation of phase separation in alcohol/water mixtures using two-body force field and standard molecular dynamics