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Biophysical Journal|April 2, 2003
Molecular dynamics studies of caspase-3M Sulpizi, U Rothlisberger, P CarloniProteins|July 2, 2003
Reaction mechanism of caspases: insights from QM/MM Car-Parrinello simulationsM Sulpizi, A Laio, J VandeVondele, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|May 20, 2000
A comparative study of galactose oxidase and active site analogs based on QM/MM Car-Parrinello simulationsU Rothlisberger, P Carloni, K Doclo, et al.The Journal of Biological Chemistry|March 23, 2001
The rational of catalytic activity of herpes simplex virus thymidine kinase. a combined biochemical and quantum chemical studyM Sulpizi, P Schelling, G Folkers, et al.Current Medicinal Chemistry|February 4, 2012
A closer look into G protein coupled receptor activation: X-ray crystallography and long-scale molecular dynamics simulationsS Vanni, U RothlisbergerInorganic Chemistry|October 30, 2001
Cis-trans isomerization in triply-bonded ditungsten complexes: a multitude of possible pathwaysJ VandeVondele, A Magistrato, U RothlisbergerInorganic Chemistry|January 12, 2001
Three- and four-center trans effects in triply bonded ditungsten complexes: an ab initio molecular dynamics study of compounds with stoichiometry W2Cl4(NHEt)2(PMe3)2A Magistrato, J V Vondele, U RothlisbergerThe Journal of Physical Chemistry. A|June 13, 2015
Theoretical Rationalization of the Emission Properties of Prototypical Cu(I)-Phenanthroline ComplexesG Capano, U Rothlisberger, I Tavernelli, et al.Protein Science : a Publication of the Protein Society|February 24, 2001
Ab initio molecular dynamics studies on HIV-1 reverse transcriptase triphosphate binding site: implications for nucleoside-analog drug resistanceF Alber, P CarloniProteins|March 29, 2000
Conformational flexibility of the catalytic Asp dyad in HIV-1 protease: An ab initio study on the free enzymeS Piana, P CarloniPageof 6