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Journal of Computational Chemistry|April 18, 2009
An analytic potential energy function for the amide-amide and amide-water intermolecular hydrogen bonds in peptidesChang-Liang Sun, Xiao-Nan Jiang, Chang-Sheng WangJournal of Computational Chemistry|April 18, 2009
Artificial neural networks-based approach to design ARIs using QSAR for diabetes mellitusJagdish C Patra, Onkar SinghJournal of Computational Chemistry|April 18, 2009
Elongation cutoff technique armed with quantum fast multipole method for linear scalingJacek Korchowiec, Jakub Lewandowski, Marcin Makowski, et al.Journal of Computational Chemistry|April 18, 2009
First-principles study of molecular hydrogen dissociation on doped Al12X (X = B, Al, C, Si, P, Mg, and Ca) clustersLu Wang, Jijun Zhao, Zhen Zhou, et al.Journal of Computational Chemistry|April 18, 2009
Extension of QM/MM docking and its applications to metalloproteinsArt E Cho, David RinaldoJournal of Computational Chemistry|April 22, 2009
Refinement of the primary hydration shell model for molecular dynamics simulations of large proteinsMehdi Bagheri Hamaneh, Matthias BuckJournal of Computational Chemistry|August 6, 2008
On the direct calculation of the free energy of quantization for molecular systems in the condensed phaseDaan P Geerke, Sandra Luber, Koni H Marti, et al.Journal of Computational Chemistry|October 1, 2008
Energetic analyses of chair and boat conformations of maleimide substituted cyclohexane derivativesSarah Remmert, Carol ParishJournal of Computational Chemistry|September 26, 2008
Truncation of small matrix elements based on the Euclidean norm for blocked data structuresEmanuel H Rubensson, Elias Rudberg, Paweł SałekJournal of Computational Chemistry|August 30, 2008
QM/QM docking method based on the variational finite localized molecular orbital approximationVictor M Anisimov, Vladislav L BugaenkoPageof 594