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The Journal of Physical Chemistry. B|November 5, 2010
Water in the polar and nonpolar cavities of the protein interleukin-1βHao Yin, Guogang Feng, G Marius Clore, et al.Proceedings of the National Academy of Sciences of the United States of America|August 26, 2025
STIM1 transmembrane helix dimerization captured by AI-guided transition path samplingFerdinand Horvath, Hendrik Jung, Herwig Grabmayr, et al.The Journal of Physical Chemistry. B|December 9, 2014
Linear energy relationships in ground state proton transfer and excited state proton-coupled electron transferAna P Gamiz-Hernandez, Artiom Magomedov, Gerhard Hummer, et al.ACS Nano|January 20, 2017
Carbon Nanotubes Mediate Fusion of Lipid VesiclesRamachandra M Bhaskara, Stephanie M Linker, Martin Vögele, et al.Journal of Biomolecular NMR|July 30, 2015
MERA: a webserver for evaluating backbone torsion angle distributions in dynamic and disordered proteins from NMR dataAlexey B Mantsyzov, Yang Shen, Jung Ho Lee, et al.The Journal of Physical Chemistry. A|September 14, 2010
Probing the influence of anomeric effects on the lithium ion affinity in 1,3-diaza systems: a computational studyManoj K Kesharwani, Walter Thiel, Bishwajit GangulyJournal of the American Chemical Society|April 21, 2005
Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parametersJan C Schöneboom, Frank Neese, Walter ThielJournal of the American Chemical Society|January 14, 2012
Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reactionIakov Polyak, Manfred T Reetz, Walter ThielJournal of Chemical Theory and Computation|February 9, 2019
Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion CorrectionsPavlo O Dral, Xin Wu, Walter ThielThe Journal of Chemical Physics|December 24, 2013
Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinatesJan P Götze, Bora Karasulu, Walter ThielPageof 59