Martin Smiesko - researchr alias

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Viewing Publication 1 - 12 from 12

2021

Conformational Changes of Thyroid Receptors in Response to AntagonistsAndré Fischer, Gabriela Frehner, Markus A. Lill, Martin Smiesko. jcisd, 61(2):1010-1019, 2021. [doi]

Computational Assessment of Combination Therapy of Androgen Receptor-Targeting CompoundsAndré Fischer, Florian Häuptli, Markus A. Lill, Martin Smiesko. jcisd, 61(2):1001-1009, 2021. [doi]

2020

Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM CalculationsCharleen G. Don, Martin Smiesko. jcisd, 60(12):6642-6653, 2020. [doi]

2019

Ligand Pathways in Nuclear ReceptorsAndré Fischer, Martin Smiesko. jcisd, 59(7):3100-3109, 2019. [doi]

Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water MoleculesJoel Wahl, Martin Smiesko. jcisd, 59(2):754-765, 2019. [doi]

2018

Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6André Fischer, Charleen G. Don, Martin Smiesko. jcisd, 58(9):1962-1975, 2018. [doi]

2017

Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?Oya Gürsoy, Martin Smiesko. jcheminf, 9(1), 2017. [doi]

2013

DOLINA - Docking Based on a Local Induced-Fit Algorithm: Application toward Small-Molecule Binding to Nuclear ReceptorsMartin Smiesko. jcisd, 53(6):1415-1423, 2013. [doi]

2011

AcquaAlta: A Directional Approach to the Solvation of Ligand-Protein ComplexesGianluca Rossato, Beat Ernst, Angelo Vedani, Martin Smiesko. jcisd, 51(8):1867-1881, 2011. [doi]

2005

QSAR Model for Predicting Pesticide Aquatic ToxicityPaolo Mazzatorta, Martin Smiesko, Elena Lo Piparo, Emilio Benfenati. jcisd, 45(6):1767-1774, 2005. [doi]

Thermodynamic Descriptors Derived from Density Functional Theory Calculations in Prediction of Aquatic ToxicityMartin Smiesko, Emilio Benfenati. jcisd, 45(2):379-385, 2005. [doi]

2004

Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model ChemistriesMartin Smiesko, Emilio Benfenati. jcisd, 44(3):976-984, 2004. [doi]

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