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Journal of Chemical Information and Modeling|June 4, 2013
DOLINA--docking based on a local induced-fit algorithm: application toward small-molecule binding to nuclear receptorsMartin SmieškoMethods in Molecular Biology (Clifton, N.J.)|June 18, 2016
VirtualToxLab: Exploring the Toxic Potential of Rejuvenating Substances Found in Traditional MedicinesMartin Smieško, Angelo VedaniJournal of Chemical Information and Modeling|January 15, 2019
Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water MoleculesJoel Wahl, Martin SmieškoJournal of Chemical Information and Modeling|June 28, 2019
Ligand Pathways in Nuclear ReceptorsAndré Fischer, Martin SmieškoInternational Journal of Molecular Sciences|January 18, 2020
Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and SelectivityAndré Fischer, Martin SmieškoScientific Reports|November 13, 2019
Spontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic ResolutionAndré Fischer, Martin SmieškoJournal of Cheminformatics|November 1, 2017
Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?Oya Gürsoy, Martin SmieškoInternational Journal of Molecular Sciences|June 20, 2018
Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity PredictionJoel Wahl, Martin SmieškoChemmedchem|May 5, 2018
Thermodynamic Insight into the Effects of Water Displacement and Rearrangement upon Ligand Modifications using Molecular Dynamics SimulationsJoel Wahl, Martin SmieškoInternational Journal of Molecular Sciences|December 24, 2021
A Conserved Allosteric Site on Drug-Metabolizing CYPs: A Systematic Computational AssessmentAndré Fischer, Martin SmieškoPageof 7