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Journal of Computational Chemistry|October 4, 2005
Molecular modeling of organic and biomolecular systems using BOSS and MCPROWilliam L Jorgensen, Julian Tirado-RivesJournal of Computational Chemistry|September 8, 2005
Application of torsion angle molecular dynamics for efficient sampling of protein conformationsJianhan Chen, Wonpil Im, Charles L BrooksJournal of Computational Chemistry|August 19, 2005
Detailed considerations for a balanced and broadly applicable force field: a study of substituted benzenes modeled with OPLS-AADaniel J Price, Charles L BrooksJournal of Computational Chemistry|August 19, 2005
Benchmarking approximate density functional theory. I. s/d excitation energies in 3d transition metal cationsMax C HolthausenJournal of Computational Chemistry|August 19, 2005
Modeling lanthanide complexes: sparkle/AM1 parameters for ytterbium (III)Ricardo O Freire, Gerd B Rocha, Alfredo M SimasJournal of Computational Chemistry|April 5, 2005
Carbon boronyls: species with higher viable possibility than boron carbonyls at the density functional theorySi-Dian Li, Chang-Qing Miao, Jin-Chang Guo, et al.Journal of Computational Chemistry|February 4, 2005
Heuristic molecular lipophilicity potential (HMLP): a 2D-QSAR study to LADH of molecular family pyrazole and derivativesQishi Du, P G Mezey, Kuo-Chen ChouJournal of Computational Chemistry|June 30, 2004
Solvation model induced structural changes in peptides. A quantum chemical study on Ramachandran surfaces and conformers of alanine diamide using the polarizable continuum modelIlona Hudáky, Péter Hudáky, András PerczelJournal of Computational Chemistry|June 9, 2004
New 2D graphical representation of DNA sequencesBo Liao, Tian-Ming WangJournal of Computational Chemistry|June 9, 2004
An evaluation of the radial part of numerical integration commonly used in DFTAisha El-Sherbiny, Raymond A PoirierPageof 598