Article
Wahl, Joel and Smiesko, Martin.
(2019)
Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules.
Journal of chemical information and modeling, 59 (2).
pp. 754-765.
Wahl, Joel and Smieško, Martin.
(2018)
Thermodynamic Insight into Effects of Water Displacement and Rearrangement upon Ligand Modification using Molecular Dynamics Simulations.
ChemMedChem, 13 (13).
pp. 1325-1335.
Wahl, Joel and Smieško, Martin.
(2018)
Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity Prediction.
International journal of molecular sciences, 19 (6).
p. 1784.
Hu, Zhenquan and Wahl, Joël and Hamburger, Matthias and Vedani, Angelo.
(2016)
Molecular mechanisms of endocrine and metabolic disruption: An in silico study on antitrypanosomal natural products and some derivatives.
Toxicology Letters, 252.
pp. 29-41.
