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Journal of Computational Chemistry|November 13, 2015
Free energies of solvation in the context of protein folding: Implications for implicit and explicit solvent modelsAlexander Cumberworth, Jennifer M Bui, Jörg GsponerJournal of Computational Chemistry|October 14, 2015
Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indicesDilan Yildiz, Uğur BozkayaJournal of Computational Chemistry|October 25, 2013
Toward force fields for atomistic simulations of iridium-containing complexesFranziska D Hofmann, Michael Devereux, Andreas Pfaltz, et al.Journal of Computational Chemistry|October 18, 2013
Absolute free energies of biomolecules from unperturbed ensemblesGevorg GrigoryanJournal of Computational Chemistry|October 19, 2013
GTKDynamo: a PyMOL plug-in for QC/MM hybrid potential simulationsJosé Fernando R Bachega, Luís Fernando S M Timmers, Lucas Assirati, et al.Journal of Computational Chemistry|March 21, 2012
Assessment of intermolecular interactions at three sites of the arylalkyne in phenylacetylene-containing lithium-bonded complexes: ab initio and QTAIM studiesYanli Zeng, Min Zhu, Xiaoyan Li, et al.Journal of Computational Chemistry|March 6, 2012
A stepwise retro-imino-ene as a key step in the mechanism of allene formation via the Crabbé acetylene homologationMarta González, Roi Álvarez Rodríguez, Maria Magdalena Cid, et al.Journal of Computational Chemistry|June 1, 2012
Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: influence on the folding properties of two beta-peptides in methanolBruno A C Horta, Zhixiong Lin, Wei Huang, et al.Journal of Computational Chemistry|May 22, 2012
Metabolic-intermediate complex formation with cytochrome P450: theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediateNikhil Taxak, Prashant V Desai, Bhargav Patel, et al.Journal of Computational Chemistry|May 22, 2012
Computational investigations on covalent dimerization/oligomerization of polyacenes: is it relevant to soot formation?D Koley, E Arunan, S RamakrishnanPageof 593