Leaderboards/Enzyme Structure and Function

Enzyme Structure and Function

Last updated July 15, 2026

Rising Stars

Fresh ink, massive impact

Researchers

1
Typhaine Paysan‐Lafosse
European Bioinformatics Institute
2
Sarah Lewis
Microsoft Research (United Kingdom)
3
Philipp Schake
Technische Universität Dresden
4
Anna Lauko
University of Washington
5
Mehmet Akdel
Wageningen University & Research
6
Marine Bugnon
SIB Swiss Institute of Bioinformatics
7
Hugo Schweke
University of Geneva
8
Henry Dieckhaus
University of North Carolina at Chapel Hill
9
Yogesh Kalakoti
Linköping University
10
André J. Faure
Centre for Genomic Regulation

Papers

1
SwissDock 2024: major enhancements for small-molecule docking with Attracting Cavities and AutoDock Vina
Nucleic Acids Research|2024
480 cit.
2
The Pfam protein families database: embracing AI/ML
Nucleic Acids Research|2024
267 cit.
3
Scalable emulation of protein equilibrium ensembles with generative deep learning
Science|2025
221 cit.
4
Publication in Nucleic Acids Research (2025) [185 citations, W4410251219]
Nucleic Acids Research|2025
185 cit.
5
Publication in Science (2025) [178 citations, W4407434658]
Science|2025
178 cit.
6
Publication in Cell (2024) [143 citations, W4391563878]
Cell|2024
143 cit.
7
The genetic architecture of protein stability
Nature|2024
57 cit.
8
MoCHI: neural networks to fit interpretable models and quantify energies, energetic couplings, epistasis, and allostery from deep mutational scanning data
Genome biology|2024
37 cit.
9
An extension of the Walsh-Hadamard transform to calculate and model epistasis in genetic landscapes of arbitrary shape and complexity
PLoS Computational Biology|2024
17 cit.

Emerging Leaders

Drafting the new consensus

Researchers

1
Alexander D. MacKerell
University of Maryland, Baltimore
2
Nicolas Terrapon
Architecture et Fonction des Macromolécules Biologiques
3
Douglas E. V. Pires
Fundação Oswaldo Cruz
4
Marina A. Zhuravleva
Rutgers, The State University of New Jersey
5
Alexander Rose
San Diego Supercomputer Center
6
Daniel Franke
Max Planck Unit for Structural Molecular Biology
7
Zhenquan Hu
Jimei University
8
Robbie P. Joosten
Oncode Institute
9
Laura Laakso
University of Helsinki
10
Gyu Rie Lee
Howard Hughes Medical Institute

Papers

1
Developing a deep learning natural language processing algorithm for automated reporting of adverse drug reactions
Journal of Biomedical Informatics|2022
52 cit.
2
<scp>DSSP</scp> 4: <scp>FAIR</scp> annotation of protein secondary structure
Protein Science|2025
49 cit.
3
Systematic evaluation of computational tools to predict the effects of mutations on protein stability in the absence of experimental structures
Briefings in Bioinformatics|2022
42 cit.
4
cropCSM: designing safe and potent herbicides with graph-based signatures
Briefings in Bioinformatics|2022
35 cit.
5
epitope1D: accurate taxonomy-aware B-cell linear epitope prediction
Briefings in Bioinformatics|2023
26 cit.
6
Evaluating hierarchical machine learning approaches to classify biological databases
Briefings in Bioinformatics|2022
20 cit.
7
An objective criterion to evaluate sequence-similarity networks helps in dividing the protein family sequence space
PLoS Computational Biology|2023
17 cit.
8
New features in <i>ATSAS-4</i> , a program suite for small-angle scattering data analysis
Journal of Applied Crystallography|2025
13 cit.
9
Learning a Gaussian Process Approximation of a Model Predictive Controller with Guarantees
Unknown Journal|2023
11 cit.
10
Mesoscale explorer: Visual exploration of large‐scale molecular models
Protein Science|2024
7 cit.

Current Senior Leaders

Wrote the book, still writing it

Researchers

1
Kevin Cowtan
University of York
2
Demis Hassabis
Google DeepMind (United Kingdom)
3
Janet M. Thornton
European Bioinformatics Institute
4
Martin Karplus
Harvard University
5
David Baker
Howard Hughes Medical Institute
6
W. Minor
University of Virginia
7
David Richardson
Duke Medical Center
8
Andrej Šali
University of California, San Francisco
9
Erik Lindahl
Linköping University
10
Kurt Wüthrich
Scripps Research Institute

Papers

1
Highly accurate protein structure prediction with AlphaFold
Nature|2021
45.2k cit.
2
[20] Processing of X-ray diffraction data collected in oscillation mode
Methods in enzymology on CD-ROM/Methods in enzymology|1997
33.6k cit.
3
<i>Coot</i>: model-building tools for molecular graphics
Acta Crystallographica Section D Biological Crystallography|2004
31.4k cit.
4
Human-level control through deep reinforcement learning
Nature|2015
30k cit.
5
Features and development of <i>Coot</i>
Acta Crystallographica Section D Biological Crystallography|2010
29.6k cit.
6
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
SoftwareX|2015
26.8k cit.
7
PROCHECK: a program to check the stereochemical quality of protein structures
Journal of Applied Crystallography|1993
24.6k cit.
8
GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
Journal of Chemical Theory and Computation|2008
16k cit.
9
Mastering the game of Go with deep neural networks and tree search
Nature|2016
15.8k cit.
10
<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations
Journal of Computational Chemistry|1983
14.9k cit.

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