Marcus Wieder

Scopus Author ID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 12

Top Venues

Journal of chemical theory and computation

Journal of medicinal chemistry

Journal of chemical information and modeling

Chemical science

Sloan-Kettering Institute

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Sloan-Kettering Institute Sep 01 2018

United States

Research fellow

University of Vienna

Austria

Research fellow :: Department of Pharmacy

University of Vienna

Austria

Grad student :: Department of Pharmacy/Computational Biological Chemistry

Publications

Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential. Journal of chemical theory and computation (2024)
Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential. Journal of chemical theory and computation 20 (7) (2024)
Johannes Karwounopoulos, Åsmund Kaupang, Marcus Wieder, Stefan Boresch
Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force Field. Journal of chemical theory and computation (2023)
Marcus Wieder, Markus Fleck, Benedict Braunsfeld, Stefan Boresch
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program. Journal of computational chemistry 43 (17) (2022)
Oliver Wieder, Melaine A Kuenemann, Marcus Wieder, Thomas Seidel, Christophe Meyer, Sharon D Bryant, Thierry Langer
Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks. Molecules (Basel, Switzerland) 26 (20) (2021)
Marcus Wieder, Josh Fass, John D Chodera
Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution. Chemical science 12 (34) (2021)
Markus Fleck, Marcus Wieder, Stefan Boresch
Dummy Atoms in Alchemical Free Energy Calculations. Journal of chemical theory and computation 17 (7) (2021)
Predrag Kalaba, Marija Ilić, Nilima Y Aher, Vladimir Dragačević, Marcus Wieder, Martin Zehl, Judith Wackerlig, Stanislav Beyl, Simone B Sartori, Karl Ebner, Alexander Roller, Natalie Lukic, Tetyana V Beryozkina, Eduardo Rene Perez Gonzalez, Philip Neill, Jawad Akbar Khan, Vasiliy A Bakulev, Johann Jakob Leban, Steffen Hering, Christian Pifl, Nicolas Singewald, Jana Lubec, Ernst Urban, Harald H Sitte, Thierry Langer, Gert Lubec
Structure-Activity Relationships of Novel Thiazole-Based Modafinil Analogues Acting at Monoamine Transporters. Journal of medicinal chemistry 63 (1) (2019)
Natesh Singh, Mariafrancesca Scalise, Michele Galluccio, Marcus Wieder, Thomas Seidel, Thierry Langer, Cesare Indiveri, Gerhard F Ecker
Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods. International journal of molecular sciences 20 (1) (2018)
David C B Siebert, Marcus Wieder, Lydia Schlener, Petra Scholze, Stefan Boresch, Thierry Langer, Michael Schnürch, Marko D Mihovilovic, Lars Richter, Margot Ernst, Gerhard F Ecker
SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site. Journal of chemical information and modeling 58 (8) (2018)
Predrag Kalaba, Nilima Y Aher, Marija Ilić, Vladimir Dragačević, Marcus Wieder, Andras G Miklosi, Martin Zehl, Judith Wackerlig, Alexander Roller, Tetyana Beryozkina, Bojana Radoman, Sivaprakasam R Saroja, Wolfgang Lindner, Eduardo Perez Gonzalez, Vasiliy A Bakulev, Johann Jakob Leban, Harald H Sitte, Ernst Urban, Thierry Langer, Gert Lubec
Heterocyclic Analogues of Modafinil as Novel, Atypical Dopamine Transporter Inhibitors. Journal of medicinal chemistry 60 (22) (2017)
Marcus Wieder, Arthur Garon, Ugo Perricone, Stefan Boresch, Thomas Seidel, Anna Maria Almerico, Thierry Langer
Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations. Journal of chemical information and modeling 57 (2) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Marcus Wieder