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Journal of Computational Chemistry|December 9, 2004
Urea: an ab initio and force field study of the gas and solid phasesH Sun, P W-C KungJournal of Computational Chemistry|February 3, 2005
A comparative study of various computational approaches in calculating the structure of pyridoxal 5'-phosphate (PLP)-dependent beta-lyase protein. The importance of protein environmentRajeev Prabhakar, Keiji Morokuma, Djamaladdin G MusaevJournal of Computational Chemistry|February 4, 2005
Comparative performance of MM3(92) and two TINKER MM3 versions for the modeling of carbohydratesCarlos A StortzJournal of Computational Chemistry|June 9, 2004
Development of the force field parameters for phosphoimidazole and phosphohistidineYuri A Kosinsky, Pavel E Volynsky, Philippe Lagant, et al.Journal of Computational Chemistry|June 9, 2004
Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pVDZKenneth B WibergJournal of Computational Chemistry|June 9, 2004
A comparative molecular field analysis (CoMFA) study using semiempirical, density functional, ab initio methods and pharmacophore derivation using DISCOtech on sigma 1 ligandsDawoon Jung, Jie Floyd, Tamara M GundJournal of Computational Chemistry|March 18, 2004
Reduced basis set for the gold atom in cluster complexesHarold Basch, Mark A RatnerJournal of Computational Chemistry|March 18, 2004
On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluationMihai V Putz, Nino Russo, Emilia SiciliaJournal of Computational Chemistry|July 21, 2004
Empirical force fields for biological macromolecules: overview and issuesAlexander D MackerellJournal of Computational Chemistry|July 21, 2004
Classical force field parameters for the heme prosthetic group of cytochrome cFelix Autenrieth, Emad Tajkhorshid, Jerome Baudry, et al.Pageof 598