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Markus A. Lill

Orcid: 0000-0003-3023-5188

According to our database¹, Markus A. Lill authored at least 32 papers between 2006 and 2025.

Collaborative distances:

Dijkstra number² of five.
Erdős number³ of four.

Timeline

Legend:

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In proceedings

Article

PhD thesis

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Links

Online presence:

on orcid.org

On csauthors.net:

Bibliography

2025

An analysis of the modality and flexibility of the inverse stereographic normal distribution.

[BibT_eX]

[DOI]

Florian B. Hinz

,

,

Stat. Comput., April, 2025

2024

Accelerated Hydration Site Localization and Thermodynamic Profiling.

[BibT_eX]

[DOI]

Florian B. Hinz

,

Matthew R. Masters

,

,

,

CoRR, 2024

Neural SHAKE: Geometric Constraints in Graph Generative Models.

[BibT_eX]

[DOI]

,

Proceedings of the Artificial Neural Networks and Machine Learning - ICANN 2024, 2024

2023

Efficient virtual high-content screening using a distance-aware transformer model.

[BibT_eX]

[DOI]

Manuel S. Sellner

,

,

J. Cheminformatics, December, 2023

Prediction of molecular field points using SE(3)-transformer model.

[BibT_eX]

[DOI]

Florian B. Hinz

,

,

Mach. Learn. Sci. Technol., September, 2023

Deep Learning Model for Efficient Protein-Ligand Docking with Implicit Side-Chain Flexibility.

[BibT_eX]

[DOI]

Matthew R. Masters

,

,

,

J. Chem. Inf. Model., March, 2023

Geometric Constraints in Probabilistic Manifolds: A Bridge from Molecular Dynamics to Structured Diffusion Processes.

[BibT_eX]

[DOI]

,

CoRR, 2023

Improving Protein-peptide Interface Predictions in the Low Data Regime.

[BibT_eX]

[DOI]

,

CoRR, 2023

Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation.

[BibT_eX]

[DOI]

,

,

CoRR, 2023

2022

Accurate Sampling of Macromolecular Conformations Using Adaptive Deep Learning and Coarse-Grained Representation.

[BibT_eX]

[DOI]

,

Matthew Masters

,

,

J. Chem. Inf. Model., 2022

Influence of Assimilation Effects on Recommender Systems.

[BibT_eX]

[DOI]

,

Proceedings of the 43rd International Conference on Information Systems, 2022

2021

Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds.

[BibT_eX]

[DOI]

,

Florian Häuptli

,

,

J. Chem. Inf. Model., 2021

Conformational Changes of Thyroid Receptors in Response to Antagonists.

[BibT_eX]

[DOI]

,

Gabriela Frehner

,

,

J. Chem. Inf. Model., 2021

2020

On-the-fly Prediction of Protein Hydration Densities and Free Energies using Deep Learning.

[BibT_eX]

[DOI]

Ahmadreza Ghanbarpour

,

,

CoRR, 2020

2019

Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations.

[BibT_eX]

[DOI]

,

,

J. Chem. Inf. Model., 2019

2018

Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites.

[BibT_eX]

[DOI]

Matthew R. Masters

,

,

,

J. Chem. Inf. Model., 2018

2017

Molecular Modeling Evaluation of the Enantiomers of a Novel Adenylyl Cyclase 2 Inhibitor.

[BibT_eX]

[DOI]

,

Jason M. Conley

,

Monica Soto-Velasquez

,

Francisco León

,

Stephen J. Cutler

,

,

J. Chem. Inf. Model., 2017

2016

Ranking protein-protein docking results using steered molecular dynamics and potential of mean force calculations.

[BibT_eX]

[DOI]

Laura J. Kingsley

,

Juan Esquivel-Rodríguez

,

,

,

J. Comput. Chem., 2016

2014

Analysis of Factors Influencing Hydration Site Prediction Based on Molecular Dynamics Simulations.

[BibT_eX]

[DOI]

,

,

J. Chem. Inf. Model., 2014

IterTunnel; a method for predicting and evaluating ligand EgressTunnels in proteins with buried active sites.

[BibT_eX]

[DOI]

Laura J. Kingsley

,

J. Cheminformatics, 2014

PharmDock: a pharmacophore-based docking program.

[BibT_eX]

[DOI]

,

J. Cheminformatics, 2014

Including ligand-induced protein flexibility into protein tunnel prediction.

[BibT_eX]

[DOI]

Laura J. Kingsley

,

J. Comput. Chem., 2014

WATsite: Hydration site prediction program with PyMOL interface.

[BibT_eX]

[DOI]

,

J. Comput. Chem., 2014

Are distance-dependent statistical potentials considering three interacting bodies superior to two-body statistical potentials for protein structure prediction?

[BibT_eX]

[DOI]

Hamed Tabatabaei Ghomi

,

Jared J. Thompson

,

J. Bioinform. Comput. Biol., 2014

2013

Exploring the Potential of Protein-Based Pharmacophore Models in Ligand Pose Prediction and Ranking.

[BibT_eX]

[DOI]

,

J. Chem. Inf. Model., 2013

2012

Utilizing Experimental Data for Reducing Ensemble Size in Flexible-Protein Docking.

[BibT_eX]

[DOI]

,

J. Chem. Inf. Model., 2012

Protein Pharmacophore Selection Using Hydration-Site Analysis.

[BibT_eX]

[DOI]

,

J. Chem. Inf. Model., 2012

2011

Significant Enhancement of Docking Sensitivity Using Implicit Ligand Sampling.

[BibT_eX]

[DOI]

,

J. Chem. Inf. Model., 2011

Solvent Interaction Energy Calculations on Molecular Dynamics Trajectories: Increasing the Efficiency Using Systematic Frame Selection.

[BibT_eX]

[DOI]

,

Jared J. Thompson

J. Chem. Inf. Model., 2011

Computer-aided drug design platform using PyMOL.

[BibT_eX]

[DOI]

,

Matthew L. Danielson

J. Comput. Aided Mol. Des., 2011

2009

Challenges Predicting Ligand-Receptor Interactions of Promiscuous Proteins: The Nuclear Receptor PXR.

[BibT_eX]

[DOI]

,

Sandhya Kortagere

,

,

Erica J. Reschly

,

,

Matthew R. Redinbo

,

Matthew D. Krasowski

PLoS Comput. Biol., 2009

2006

Combining 4D Pharmacophore Generation and Multidimensional QSAR: Modeling Ligand Binding to the Bradykinin B<sub>2</sub> Receptor.

[BibT_eX]

[DOI]

,

J. Chem. Inf. Model., 2006

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