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Inorganic Chemistry|April 11, 2018
Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase ISonia Jafari, Nadia Kazemi, Ulf Ryde, et al.Journal of Computational Chemistry|March 8, 2012
A semiempirical approach to ligand-binding affinities: dependence on the Hamiltonian and correctionsPaulius Mikulskis, Samuel Genheden, Karin Wichmann, et al.Journal of Inorganic Biochemistry|December 16, 2004
O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methodsKasper P Jensen, Björn O Roos, Ulf RydeJournal of Chemical Theory and Computation|November 21, 2015
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer ReactionJi-Lai Li, Ricardo A Mata, Ulf RydeJournal of Chemical Information and Modeling|October 28, 2017
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?Francesco Manzoni, Jon Uranga, Samuel Genheden, et al.Interdisciplinary Sciences, Computational Life Sciences|July 20, 2010
Estimates of ligand-binding affinities supported by quantum mechanical methodsPär Söderhjelm, Jacob Kongsted, Samuel Genheden, et al.Physical Chemistry Chemical Physics : PCCP|April 19, 2013
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulationsFrithjof Godschalk, Samuel Genheden, Pär Söderhjelm, et al.Proceedings of the National Academy of Sciences of the United States of America|March 17, 2015
Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem IIXichen Li, Per E M Siegbahn, Ulf RydeThe Journal of Physical Chemistry. B|May 16, 2023
Catalytic Reaction Mechanism of Glyoxalase II: A Quantum Mechanics/Molecular Mechanics StudyJavad Shirazi, Sonia Jafari, Ulf Ryde, et al.Journal of Computational Chemistry|November 28, 2017
Can MM/GBSA calculations be sped up by system truncation?Majda Misini Ignjatović, Paulius Mikulskis, Pär Söderhjelm, et al.Pageof 56