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The Journal of Physical Chemistry. A|June 12, 2008
Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam)Ahmet Altun, Devesh Kumar, Frank Neese, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|March 13, 2010
Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical studyMuhannad Altarsha, Tobias Benighaus, Devesh Kumar, et al.Journal of the American Chemical Society|March 14, 2009
How is the reactivity of cytochrome P450cam affected by Thr252X mutation? A QM/MM study for X = serine, valine, alanine, glycineMuhannad Altarsha, Tobias Benighaus, Devesh Kumar, et al.Journal of the American Chemical Society|September 15, 2005
Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450Hajime Hirao, Devesh Kumar, Walter Thiel, et al.The Journal of Physical Chemistry. A|December 17, 2013
Nonequilibrium H/D isotope effects from trajectory-based nonadiabatic dynamicsLasse Spörkel, Ganglong Cui, Axel Koslowski, et al.The Journal of Physical Chemistry. B|June 26, 2007
A QM/MM study of the Bergman reaction of dynemicin A in the minor groove of DNATell Tuttle, Elfi Kraka, Walter Thiel, et al.The Journal of Chemical Physics|August 17, 2013
Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbationIakov Polyak, Tobias Benighaus, Eliot Boulanger, et al.Journal of Chemical Theory and Computation|November 20, 2015
Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical ModelsXin Wu, Walter Thiel, Soroosh Pezeshki, et al.The Journal of Physical Chemistry. A|January 21, 2012
Nonadiabatic decay dynamics of a benzylidene malononitrileZhenggang Lan, You Lu, Oliver Weingart, et al.The Journal of Cell Biology|July 1, 2021
Cysteine cross-linking in native membranes establishes the transmembrane architecture of Ire1Kristina Väth, Carsten Mattes, John Reinhard, et al.Pageof 59