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Journal of Computational Chemistry|November 28, 2008
GolP: an atomistic force-field to describe the interaction of proteins with Au(111) surfaces in waterF Iori, R Di Felice, E Molinari, et al.Journal of Computational Chemistry|November 28, 2008
Typical aromatic noncovalent interactions in proteins: A theoretical study using phenylalanineCherumuttathu H Suresh, Neetha Mohan, K Periya Vijayalakshmi, et al.Journal of Computational Chemistry|November 7, 2008
Electronegativity equalization method: parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution schemeZuzana Jirousková, Radka Svobodová Vareková, Jakub Vanek, et al.Journal of Computational Chemistry|November 7, 2008
Topology-based models and NMR structures in protein folding simulationsM Fernanda Rey-Stolle, Marta Enciso, Antonio ReyJournal of Computational Chemistry|November 7, 2008
Prediction and analysis of binding affinities for chemically diverse HIV-1 PR inhibitors by the modified SAFE_p approachMiguel Arenas, M Carmen Villaverde, Fredy SussmanJournal of Computational Chemistry|November 11, 2008
A combinatorial study of full Heusler alloys by first-principles computational methodsMichael Gillessen, Richard DronskowskiJournal of Computational Chemistry|June 7, 2007
Molecular mechanics parameters for the FapydG DNA lesionKun Song, Viktor Hornak, Carlos de los Santos, et al.Journal of Computational Chemistry|May 9, 2007
A self-contained and portable density functional theory library for use in Ab Initio quantum chemistry programsPaweł Sałek, Andreas HesselmannJournal of Computational Chemistry|May 9, 2007
Molecular mechanics (MM4) study of aminesKuo-Hsiang Chen, Jenn-Huei Lii, Yi Fan, et al.Journal of Computational Chemistry|July 17, 2007
A comparative study of semiempirical, ab initio, and DFT methods in evaluating metal-ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexesGilles Frison, Gilles OhanessianPageof 598