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Expert Opinion on Drug Discovery|April 4, 2015
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinitiesSamuel Genheden, Ulf RydeJournal of Chemical Theory and Computation|July 24, 2025
Reproducibility of QM/MM Calculations for the SARS-CoV-2 Main ProteaseXiaoli Sun, Ulf RydeJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|April 9, 2020
N<sub>2</sub>H<sub>2</sub> binding to the nitrogenase FeMo cluster studied by QM/MM methodsLili Cao, Ulf RydeChemistry (Weinheim an Der Bergstrasse, Germany)|January 10, 2022
Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide LigandHao Jiang, Ulf RydeJournal of Computer-Aided Molecular Design|September 11, 2008
An improved method to predict the entropy term with the MM/PBSA approachJacob Kongsted, Ulf RydeJournal of Computational Chemistry|July 15, 2009
How to obtain statistically converged MM/GBSA resultsSamuel Genheden, Ulf RydePhysical Chemistry Chemical Physics : PCCP|May 23, 2012
Will molecular dynamics simulations of proteins ever reach equilibrium?Samuel Genheden, Ulf RydeProteins|January 26, 2012
Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energiesSamuel Genheden, Ulf RydeJournal of Chemical Theory and Computation|February 1, 2020
What Is the Structure of the E<sub>4</sub> Intermediate in Nitrogenase?Lili Cao, Ulf RydeJournal of Inorganic Biochemistry|September 1, 2004
Protonation status of metal-bound ligands can be determined by quantum refinementKristina Nilsson, Ulf RydePageof 24