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Journal of Chemical Theory and Computation|November 19, 2015
Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force FieldEliot Boulanger, Walter ThielThe Journal of Chemical Physics|May 24, 2014
Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexesDaniel Escudero, Walter ThielThe Journal of Physical Chemistry Letters|August 18, 2015
Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM StudyGanglong Cui, Walter ThielProceedings of the National Academy of Sciences of the United States of America|December 2, 2004
Water clusters in nonpolar cavitiesSubramanian Vaitheeswaran, Hao Yin, Jayendran C Rasaiah, et al.Journal of Chemical Theory and Computation|October 24, 2017
Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased SimulationsLukas S Stelzl, Adam Kells, Edina Rosta, et al.The Journal of Physical Chemistry Letters|September 14, 2018
Precision DEER Distances from Spin-Label Ensemble RefinementKatrin Reichel, Lukas S Stelzl, Jürgen Köfinger, et al.Plos Computational Biology|October 25, 2012
Membrane-elasticity model of Coatless vesicle budding induced by ESCRT complexesBartosz Różycki, Evzen Boura, James H Hurley, et al.Proceedings of the National Academy of Sciences of the United States of America|May 1, 2019
Dynamic cluster formation determines viscosity and diffusion in dense protein solutionsSören von Bülow, Marc Siggel, Max Linke, et al.The Journal of Physical Chemistry. B|February 16, 2011
pB(2) intermediate of the photoactive yellow protein: structure and excitation energiesYa-Wen Hsiao, Walter ThielThe Journal of Physical Chemistry. B|January 17, 2013
Determinants of regioselectivity and chemoselectivity in fosfomycin resistance protein FosA from QM/MM calculationsRong-Zhen Liao, Walter ThielPageof 59