Publications by authors named "Markus Lill"

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Investigating whether deep learning models for co-folding learn the physics of protein-ligand interactions.
Matthew R Masters, Amr H Mahmoud, Markus A Lill

Nat Commun· October 2025

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Neural SHAKE: geometric constraints in neural differential equations.
Justin S Diamond, Markus A Lill

J Cheminform· August 2025

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Accelerated Hydration Site Localization and Thermodynamic Profiling.
Florian B Hinz, Matthew R Masters, Julia T Nguyen, Amr H Mahmoud, Markus A Lill

J Chem Inf Model· March 2025

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Arthroscopic treatment of scaphoid nonunion, a new algorithm after six years practice.
Christian Windhofer, Patrik Ivusic, Peter Jakob, Markus Lill, Josef Schauer

Arch Orthop Trauma Surg· February 2025

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[Base-of-thumb osteoarthritis: aspects to be considered with the indication of trapeziectomy and CMC I prosthesis].
Christian Matthias Windhofer, Christoph Hirnsperger, Markus Lill

Handchir Mikrochir Plast Chir· June 2024

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Biosynthesis of the bacterial antibiotic 3,7-dihydroxytropolone through enzymatic salvaging of catabolic shunt products.
Lars Höing, Sven T Sowa, Marina Toplak, Jakob K Reinhardt, Roman Jakob, Markus A Lill

Chem Sci· May 2024

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Assessing prescription of antibiotics after vaccination against pneumococcal pneumonia; using prescription sequence symmetry analysis.
Emmanouil Damilakis, Christoph R Meier, Carola A Huber, Markus Lill, Cornelia Schneider

Clin Microbiol Infect· March 2024

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Avoiding screw overlength using dorsal horizon view in palmar plate osteosynthesis of distal radius fractures: a prospective randomized trial.
Markus Lill, Thomas Schauer, Philipp Schultes, Guido Wierer, Christian Deml

Arch Orthop Trauma Surg· January 2024

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Ligand pathways in estrogen-related receptors.
André Fischer, Ferhat Bardakci, Manuel Sellner, Markus A Lill, Martin Smieško

J Biomol Struct Dyn· March 2023

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Deep Learning Model for Efficient Protein-Ligand Docking with Implicit Side-Chain Flexibility.
Matthew R Masters, Amr H Mahmoud, Yao Wei, Markus A Lill

J Chem Inf Model· March 2023

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Efficient virtual high-content screening using a distance-aware transformer model.
Manuel S Sellner, Amr H Mahmoud, Markus A Lill

J Cheminform· February 2023

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Accurate Sampling of Macromolecular Conformations Using Adaptive Deep Learning and Coarse-Grained Representation.
Amr H Mahmoud, Matthew Masters, Soo Jung Lee, Markus A Lill

J Chem Inf Model· April 2022

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Evaluation of Xa inhibitors as potential inhibitors of the SARS-CoV-2 Mpro protease.
Katarzyna Papaj, Patrycja Spychalska, Patryk Kapica, André Fischer, Jakub Nowak, Markus A Lill

PLoS One· January 2022

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Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro.
Katarzyna Papaj, Patrycja Spychalska, Katarzyna Hopko, Patryk Kapica, Andre Fisher, Markus A Lill

Pharmaceuticals (Basel)· November 2021

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Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results.
André Fischer, Martin Smieško, Manuel Sellner, Markus A Lill

J Med Chem· March 2021

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Conformational Changes of Thyroid Receptors in Response to Antagonists.
André Fischer, Gabriela Frehner, Markus A Lill, Martin Smieško

J Chem Inf Model· February 2021

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Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds.
André Fischer, Florian Häuptli, Markus A Lill, Martin Smieško

J Chem Inf Model· February 2021

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Computational Selectivity Assessment of Protease Inhibitors against SARS-CoV-2.
André Fischer, Manuel Sellner, Karolina Mitusińska, Maria Bzówka, Markus A Lill

Int J Mol Sci· February 2021

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Instantaneous generation of protein hydration properties from static structures.
Ahmadreza Ghanbarpour, Amr H Mahmoud, Markus A Lill

Commun Chem· December 2020

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Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds.
André Fischer, Manuel Sellner, Santhosh Neranjan, Martin Smieško, Markus A Lill

Int J Mol Sci· May 2020

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Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning.
Amr H Mahmoud, Matthew R Masters, Ying Yang, Markus A Lill

Commun Chem· February 2020

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Discovery of Inhibitors for Proliferating Cell Nuclear Antigen Using a Computational-Based Linked-Multiple-Fragment Screen.
Matthew D Bartolowits, Jonathon M Gast, Ashlee J Hasler, Anthony M Cirrincione, Rachel J O'Connor, Markus A Lill

ACS Omega· September 2019

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Improving Atom-Type Diversity and Sampling in Cosolvent Simulations Using λ-Dynamics.
Amr H Mahmoud, Ying Yang, Markus A Lill

J Chem Theory Comput· May 2019

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Rubiscolins are naturally occurring G protein-biased delta opioid receptor peptides.
Robert J Cassell, Kendall L Mores, Breanna L Zerfas, Amr H Mahmoud, Markus A Lill

Eur Neuropsychopharmacol· March 2019

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Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations.
Ying Yang, Amr H Mahmoud, Markus A Lill

J Chem Inf Model· January 2019

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