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Biochimica Et Biophysica Acta|April 22, 2008
Prevention of leak in the proton pump of cytochrome c oxidaseVille R I Kaila, Michael Verkhovsky, Gerhard Hummer, et al.Journal of Chemical Theory and Computation|May 10, 2017
Position-Dependent Diffusion Tensors in Anisotropic Media from Simulation: Oxygen Transport in and through MembranesAn Ghysels, Richard M Venable, Richard W Pastor, et al.The Journal of Chemical Physics|October 24, 2019
Molecular free energy profiles from force spectroscopy experiments by inversion of observed committorsRoberto Covino, Michael T Woodside, Gerhard Hummer, et al.Journal of Chemical Theory and Computation|April 25, 2017
Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator ModelAbir Ganguly, Eliot Boulanger, Walter ThielJournal of the American Chemical Society|June 28, 2007
What is the active species of cytochrome P450 during camphor hydroxylation? QM/MM studies of different electronic states of compound I and of reduced and oxidized iron-oxo intermediatesAhmet Altun, Sason Shaik, Walter ThielJournal of Computational Chemistry|April 24, 2007
Common system setup for the entire catalytic cycle of cytochrome P450(cam) in quantum mechanical/molecular mechanical studiesJingjing Zheng, Ahmet Altun, Walter ThielThe Journal of Physical Chemistry. A|May 9, 2013
Photodynamics of Schiff base salicylideneaniline: trajectory surface-hopping simulationsLasse Spörkel, Ganglong Cui, Walter ThielChemistry (Weinheim an Der Bergstrasse, Germany)|October 19, 2013
The electronic nature of the 1,4-β-glycosidic bond and its chemical environment: DFT insights into cellulose chemistryClaudia Loerbroks, Roberto Rinaldi, Walter ThielJournal of Computational Chemistry|March 15, 2012
Monomeric adenine decay dynamics influenced by the DNA environmentYou Lu, Zhenggang Lan, Walter ThielThe Journal of Chemical Physics|December 1, 2022
Complexes++: Efficient and versatile coarse-grained simulations of protein complexes and their dense solutionsMax Linke, Patrick K Quoika, Berenger Bramas, et al.Pageof 59