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Journal of Computational Chemistry|April 7, 2004
Hydrogen bonding, solvation, and hydrolysis of cisplatin: a theoretical studyArturo Robertazzi, James A PlattsJournal of Computational Chemistry|May 13, 2004
Binding affinity prediction with different force fields: examination of the linear interaction energy methodMartin Almlöf, Bjørn O Brandsdal, Johan AqvistJournal of Computational Chemistry|May 13, 2004
Molecular dynamics implementation in MSINDO: study of silicon clustersNisanth N Nair, Thomas Bredow, Karl JugJournal of Computational Chemistry|April 29, 2005
Structure-breaking effects of solvated Rb(I) in dilute aqueous solution--an ab initio QM/MM MD approachThomas S Hofer, Bernhard R Randolf, Bernd M RodeJournal of Computational Chemistry|March 17, 2005
An improved nucleic acid parameter set for the GROMOS force fieldThereza A Soares, Philippe H Hünenberger, Mika A Kastenholz, et al.Journal of Computational Chemistry|March 12, 2005
Development of a force field for Li(2)SiF(6)Anti Liivat, Alvo Aabloo, John O ThomasJournal of Computational Chemistry|March 2, 2005
Theoretical insights into the mechanism of acetylcholinesterase-catalyzed acylation of acetylcholineT K Manojkumar, Chunzhi Cui, Kwang S KimJournal of Computational Chemistry|April 19, 2005
Quantum chemical modeling of CO oxidation by the active site of molybdenum CO dehydrogenasePer E M Siegbahn, Alexander F ShestakovJournal of Computational Chemistry|September 14, 2004
A new algorithm to handle finite nuclear mass effects in electronic calculations: the ISOTOPE programCristina P Gonçalves, José R MohallemJournal of Computational Chemistry|September 14, 2004
Efficient use of nonequilibrium measurement to estimate free energy differences for molecular systemsF Marty Ytreberg, Daniel M ZuckermanPageof 593