Markus A. Lill

4.6k total citations · 1 hit paper
93 papers, 3.3k citations indexed

About

Markus A. Lill is a scholar working on Molecular Biology, Computational Theory and Mathematics and Materials Chemistry. According to data from OpenAlex, Markus A. Lill has authored 93 papers receiving a total of 3.3k indexed citations (citations by other indexed papers that have themselves been cited), including 60 papers in Molecular Biology, 46 papers in Computational Theory and Mathematics and 21 papers in Materials Chemistry. Recurrent topics in Markus A. Lill's work include Computational Drug Discovery Methods (46 papers), Protein Structure and Dynamics (33 papers) and Enzyme Structure and Function (15 papers). Markus A. Lill is often cited by papers focused on Computational Drug Discovery Methods (46 papers), Protein Structure and Dynamics (33 papers) and Enzyme Structure and Function (15 papers). Markus A. Lill collaborates with scholars based in United States, Switzerland and Germany. Markus A. Lill's co-authors include Matthew L. Danielson, Volkhard Helms, Angelo Vedani, Laura J. Kingsley, Max Dobler, Bingjie Hu, Martin Smieško, André Fischer, Manuel Sellner and Gregory L. Wilson and has published in prestigious journals such as Proceedings of the National Academy of Sciences, Nature Communications and The Journal of Chemical Physics.

In The Last Decade

Markus A. Lill

91 papers receiving 3.3k citations

Hit Papers

align trajectories

What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if it has ≥500 total citations, achieves ≥1.5× the top-1% citation threshold for papers in the same subfield and year (this is the minimum needed to enter the top 1%, not the average within it), or reaches the top citation threshold in at least one of its specific research topics.

Computer-aided drug design platform using PyMOL

2010 468 citations Markus A. Lill, Matthew L. Danielson Journal of Computer-Aided Molecular Design profile →

Peers — A (Enhanced Table)

Peers by citation overlap · career bar shows stage (early→late) cites · hero ref

Name	h						Papers	Cites
Markus A. Lill United States	29	1.9k	1.3k	550	431	315	93	3.3k
Daniel Seeliger Germany	24	2.5k 1.3×	798 0.6×	386 0.7×	475 1.1×	230 0.7×	43	3.8k
Brent A. Gregersen United States	14	2.1k 1.1×	827 0.6×	712 1.3×	381 0.9×	153 0.5×	16	3.6k
Markus K. Dahlgren United States	12	2.7k 1.4×	1.3k 1.0×	1.1k 1.9×	564 1.3×	205 0.7×	17	4.9k
István Kolossváry Hungary	19	2.2k 1.2×	943 0.7×	806 1.5×	439 1.0×	171 0.5×	40	4.1k
Nadine Homeyer Germany	11	3.3k 1.8×	1.1k 0.8×	671 1.2×	487 1.1×	189 0.6×	18	4.9k
Michel A. Cuendet Switzerland	22	2.1k 1.1×	639 0.5×	577 1.0×	490 1.1×	145 0.5×	54	4.0k
Claudio N. Cavasotto United States	37	2.7k 1.4×	1.8k 1.4×	576 1.0×	431 1.0×	124 0.4×	85	4.2k
Flemming Steen Jørgensen Denmark	36	1.7k 0.9×	697 0.5×	367 0.7×	270 0.6×	411 1.3×	140	3.3k
Michał Rostkowski Poland	12	3.6k 1.9×	748 0.6×	628 1.1×	777 1.8×	200 0.6×	25	5.3k
Vittorio Limongelli Italy	36	2.6k 1.4×	633 0.5×	441 0.8×	414 1.0×	123 0.4×	84	3.8k

Countries citing papers authored by Markus A. Lill

Since Specialization

Citations

This map shows the geographic impact of Markus A. Lill's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by Markus A. Lill with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Markus A. Lill more than expected).

Fields of papers citing papers by Markus A. Lill

Since Specialization

Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Markus A. Lill. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by Markus A. Lill. The network helps show where Markus A. Lill may publish in the future.

Co-authorship network of co-authors of Markus A. Lill

This figure shows the co-authorship network connecting the top 25 collaborators of Markus A. Lill. A scholar is included among the top collaborators of Markus A. Lill based on the total number of citations received by their joint publications. Widths of edges represent the number of papers authors have co-authored together. Node borders signify the number of papers an author published with Markus A. Lill. Markus A. Lill is excluded from the visualization to improve readability, since they are connected to all nodes in the network.

All Works

Sort: Min cites: Since: Top N: Style:

20 of 20 papers shown

Lill, Markus A., et al.. (2025). Neural SHAKE: geometric constraints in neural differential equations. Journal of Cheminformatics. 17(1). 115–115. 1 indexed citations

Sowa, Sven T., Marina Toplak, Jakob K. Reinhardt, et al.. (2024). Biosynthesis of the bacterial antibiotic 3,7-dihydroxytropolone through enzymatic salvaging of catabolic shunt products. Chemical Science. 15(20). 7749–7756. 4 indexed citations

Mahmoud, Amr H., et al.. (2023). Prediction of molecular field points using SE(3)-transformer model. Machine Learning Science and Technology. 4(3). 35016–35016. 1 indexed citations

Meier, Christoph, et al.. (2023). Assessing prescription of antibiotics after vaccination against pneumococcal pneumonia; using prescription sequence symmetry analysis. Clinical Microbiology and Infection. 30(3). 375–379. 1 indexed citations

Lill, Markus A., et al.. (2021). Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro. Pharmaceuticals. 14(11). 1153–1153. 2 indexed citations

Fischer, André, et al.. (2020). Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds. International Journal of Molecular Sciences. 21(10). 3626–3626. 123 indexed citations

Mahmoud, Amr H., Matthew R. Masters, Yang Ying, & Markus A. Lill. (2020). Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning. Communications Chemistry. 3(1). 19–19. 46 indexed citations

Kaur, Jatinder, Zhong Jie Ding, Markus A. Lill, et al.. (2018). Optimization of a 1,3,4-oxadiazole series for inhibition of Ca2+/calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain. European Journal of Medicinal Chemistry. 162. 568–585. 28 indexed citations

Tang, Shiqi, et al.. (2018). Molecular Determinants of the Differential Modulation of Cav1.2 and Cav1.3 by Nifedipine and FPL 64176. Molecular Pharmacology. 94(3). 973–983. 20 indexed citations

10.

Kingsley, Laura J. & Markus A. Lill. (2014). Ensemble Generation and the Influence of Protein Flexibility on Geometric Tunnel Prediction in Cytochrome P450 Enzymes. PLoS ONE. 9(6). e99408–e99408. 17 indexed citations

11.

Kingsley, Laura J., et al.. (2014). Combining Structure- and Ligand-Based Approaches to Improve Site of Metabolism Prediction in CYP2C9 Substrates. Pharmaceutical Research. 32(3). 986–1001. 21 indexed citations

12.

Pedley, Anthony M., Markus A. Lill, & V. Jo Davisson. (2014). Flexibility of PCNA-Protein Interface Accommodates Differential Binding Partners. PLoS ONE. 9(7). e102481–e102481. 14 indexed citations

13.

Lill, Markus A.. (2013). Virtual Screening in Drug Design. Methods in molecular biology. 993. 1–12. 55 indexed citations

14.

Kortagere, Sandhya, Markus A. Lill, & John E. Kerrigan. (2012). Role of Computational Methods in Pharmaceutical Sciences. Methods in molecular biology. 929. 21–48. 9 indexed citations

15.

Danielson, Matthew L., Prashant Desai, Michael A. Mohutsky, Steven Wrighton, & Markus A. Lill. (2011). Potentially increasing the metabolic stability of drug candidates via computational site of metabolism prediction by CYP2C9: The utility of incorporating protein flexibility via an ensemble of structures. European Journal of Medicinal Chemistry. 46(9). 3953–3963. 20 indexed citations

16.

Lill, Markus A. & Matthew L. Danielson. (2010). Computer-aided drug design platform using PyMOL. Journal of Computer-Aided Molecular Design. 25(1). 13–19. 468 indexed citations breakdown →

17.

Lill, Markus A.. (2007). Multi-dimensional QSAR in drug discovery. Drug Discovery Today. 12(23-24). 1013–1017. 106 indexed citations

18.

Vedani, Angelo, Max Dobler, & Markus A. Lill. (2006). The Challenge of Predicting Drug Toxicityin silico. Basic & Clinical Pharmacology & Toxicology. 99(3). 195–208. 50 indexed citations

19.

Lill, Markus A., Markus Dobler, & Angelo Vedani. (2005). In silicoprediction of receptor-mediated environmental toxic phenomena—application to endocrine disruption. SAR and QSAR in environmental research. 16(1-2). 149–169. 13 indexed citations

20.

Olkhova, Elena, Michael C. Hutter, Markus A. Lill, Volkhard Helms, & Hartmut Michel. (2004). Dynamic Water Networks in Cytochrome c Oxidase from Paracoccus denitrificans Investigated by Molecular Dynamics Simulations. Biophysical Journal. 86(4). 1873–1889. 88 indexed citations

Rankless uses publication and citation data sourced from OpenAlex, an open and comprehensive bibliographic database. While OpenAlex provides broad and valuable coverage of the global research landscape, it—like all bibliographic datasets—has inherent limitations. These include incomplete records, variations in author disambiguation, differences in journal indexing, and delays in data updates. As a result, some metrics and network relationships displayed in Rankless may not fully capture the entirety of a scholar's output or impact.

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