Author

Diego E. Kleiman

University of Illinois Urbana-ChampaignORCID 0000-0002-3833-5872Unclaimed ORCID profile · follow to get notified of new preprints

Biology Disciplines

Click to filter author papers

Signature Assays, Organisms & Methods

Click to filter · or open tag

Approach:deep learning· 3 Approach:benchmark study· 1 Research Focus:benchmarking· 1 Organism:human· 1 Research Focus:protein folding & dynamics· 1 Assay:protein sequence· 1 Assay:protein structure· 1 Research Focus:protein structure prediction· 1

Frequent Co-Authors

Diwakar ShuklaiD· 3 shared Hassan NadeemiD· 2 shared Andrew D. B. LeakeyiD· 1 shared Jiangyan FengiD· 1 shared Yuming ZhouiD· 1 shared Zhengyuan Xue· 1 shared

Activity by Year

2026-2026 · peak 3/yr

Co-Author Collaboration Network

6 top collaborators · 9 mutual co-author links

Click any collaborator node to inspect or filter shared papers

Focal author (center)Selected co-authorORCID co-authorUnlinked name

Curved chords = mutual co-authorship

3 shared papersBiophysics

Diwakar ShuklaORCID

Mutual co-authors in cluster

Author profile →

3 papers

Recent·Most cited

Pi-Ensemble: Sequence-guided generation of interpolated protein conformational ensembles

Hassan Nadeem, Diego E. Kleiman, Yuming Zhou, Andrew D. B. Leakey, Diwakar Shukla

Pi-Ensemble generates protein conformational ensembles between two structural states using sequence-guided interpolation, producing physically plausible intermediates without additional training.

bioRxiv · Aug 18, 2026 · PreprintBiophysics

ESMDynamic: A Fast and Accurate Prediction of Protein Dynamic Contact Maps from Single Sequences

Diego E. Kleiman, Jiangyan Feng, Zhengyuan Xue, Diwakar Shukla

ESMDynamic predicts protein dynamic contact maps from sequences, outperforming existing methods with less computation and enabling large-scale analysis of conformational variability.

Nature Communications · Aug 11, 2026Peer-reviewedBiophysics

AdaptivePy: a unified Python framework for adaptive sampling in molecular dynamics

Hassan Nadeem, Diego E. Kleiman, Diwakar Shukla

AdaptivePy provides a unified framework for adaptive sampling in MD simulations, implementing nine seed-selection policies and enabling meta adaptive sampling schemes.

bioRxiv · Aug 6, 2026 · PreprintBiophysics