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Science Advances|December 14, 2022
Membrane curvature sensing and stabilization by the autophagic LC3 lipidation machineryLiv E Jensen, Shanlin Rao, Martina Schuschnig, et al.Journal of Computational Chemistry|February 13, 2025
Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC ClusterCarsten Kutzner, Vedran Miletić, Karen Palacio Rodríguez, et al.Science Advances|April 26, 2024
Thinner is not always better: Optimizing cryo-lamellae for subtomogram averagingMaarten W Tuijtel, Sergio Cruz-León, Jan Philipp Kreysing, et al.Physical Chemistry Chemical Physics : PCCP|January 24, 2008
QM-MM interactions in simulations of liquid water using combined semi-empirical/classical HamiltoniansDaan P Geerke, Stephan Thiel, Walter Thiel, et al.Physical Chemistry Chemical Physics : PCCP|November 17, 2015
Excited-state dynamics of guanosine in aqueous solution revealed by time-resolved photoelectron spectroscopy: experiment and theoryFranziska Buchner, Berit Heggen, Hans-Hermann Ritze, et al.Journal of the American Chemical Society|February 23, 2012
Retaining glycosyltransferase mechanism studied by QM/MM methods: lipopolysaccharyl-α-1,4-galactosyltransferase C transfers α-galactose via an oxocarbenium ion-like transition stateHansel Gómez, Iakov Polyak, Walter Thiel, et al.Journal of the American Chemical Society|March 25, 2004
Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanismJan C Schöneboom, Shimrit Cohen, Hai Lin, et al.The Journal of Physical Chemistry. B|November 7, 2009
Influence of the LOV domain on low-lying excited states of flavin: a combined quantum-mechanics/molecular-mechanics investigationSusanne Salzmann, Mario R Silva-Junior, Walter Thiel, et al.Journal of Chemical Theory and Computation|December 3, 2015
QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic ReactionJohannes Kästner, Hans Martin Senn, Stephan Thiel, et al.Journal of Chemical Theory and Computation|December 3, 2015
Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic EmbeddingJohannes Kästner, Stephan Thiel, Hans Martin Senn, et al.Pageof 59