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Journal of Computational Chemistry|February 3, 2007
A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1Ismael Tejero, Angels González-Lafont, José M LluchJournal of Computational Chemistry|February 3, 2007
A semiempirical free energy force field with charge-based desolvationRuth Huey, Garrett M Morris, Arthur J Olson, et al.Journal of Computational Chemistry|January 24, 2007
An ant algorithm for the conformational analysis of flexible moleculesFrits Daeyaert, Marc De Jonge, Luc Koymans, et al.Journal of Computational Chemistry|January 24, 2007
New insights on the bridge carbon-carbon bond in propellanes: a theoretical study based on the analysis of the electron localization functionVictor Polo, Juan Andres, Bernard SilviJournal of Computational Chemistry|November 15, 2006
What I like about Hückel theoryWerner KutzelniggJournal of Computational Chemistry|July 19, 2006
The tetracycline: Mg2+ complex: a molecular mechanics force fieldAlexey Aleksandrov, Thomas SimonsonJournal of Computational Chemistry|July 19, 2006
Energy barriers of proton transfer reactions between amino acid side chain analogs and water from ab initio calculationsElena Herzog, Tomaso Frigato, Volkhard Helms, et al.Journal of Computational Chemistry|December 23, 2006
Support vector machine based training of multilayer feedforward neural networks as optimized by particle swarm algorithm: application in QSAR studies of bioactivity of organic compoundsWei-Qi Lin, Jian-Hui Jiang, Yan-Ping Zhou, et al.Journal of Computational Chemistry|December 22, 2006
A simple algorithm to accelerate the computation of non-bonded interactions in cell-based molecular dynamics simulationsPedro GonnetJournal of Computational Chemistry|June 6, 2006
Ab initio protein fold prediction using evolutionary algorithms: influence of design and control parameters on performanceDusan P Djurdjevic, Mark J BiggsPageof 593