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Inorganic Chemistry|February 20, 2025
Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical CalculationsMaryam Haji Dehabadi, Mehdi Irani, Ulf RydeInternational Journal of Biological Macromolecules|March 7, 2026
QM/MM study of the catalytic reaction of potato epoxide hydrolaseMaryam Haji Dehabadi, Ulf Ryde, Mehdi IraniScientific Reports|March 20, 2021
Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculationsZolaikha Rasouli, Mehdi Irani, Sonia Jafari, et al.Biochemistry|January 22, 2013
Amino acid oxidation of Candida antarctica lipase B studied by molecular dynamics simulations and site-directed mutagenesisMehdi Irani, Ulrika Törnvall, Samuel Genheden, et al.Dalton Transactions (Cambridge, England : 2003)|February 3, 2007
Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistryUlf RydeCurrent Opinion in Chemical Biology|January 28, 2003
Combined quantum and molecular mechanics calculations on metalloproteinsUlf RydeJournal of Chemical Theory and Computation|October 13, 2017
How Many Conformations Need To Be Sampled To Obtain Converged QM/MM Energies? The Curse of Exponential AveragingUlf RydeJournal of Chemical Theory and Computation|July 13, 2021
On the Use of Interaction Entropy and Related Methods to Estimate Binding EntropiesVilhelm Ekberg, Ulf RydeJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|February 18, 2003
The importance of porphyrin distortions for the ferrochelatase reactionEmma Sigfridsson, Ulf RydeJournal of Computational Chemistry|December 7, 2010
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulationsSamuel Genheden, Ulf RydePageof 25