Author

Alan Ianeselli

Yale University

Listed by name: these papers carry no ORCID for this author, so different people with the same name may be mixed together.

Biology Disciplines

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Biophysics· 2

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Approach:deep learning· 2 Assay:protein structure· 2 Approach:contrastive learning· 1 Research Focus:drug response / drug discovery· 1 Research Focus:protein folding & dynamics· 1

Frequent Co-Authors

Mark GersteiniD· 2 shared Eddie CavalliniD· 1 shared Jewon Im· 1 shared Jonathon HowardiD· 1 shared

Activity by Year

2025-2025 · peak 2/yr

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4 top collaborators · 4 mutual co-author links

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2 shared papersBiophysics

Mark GersteinORCID

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2 papers

Recent·Most cited

BiophysicsBiophysical JournalPeer-reviewedMar 28, 2025

A Discard-and-Restart MD algorithm for the sampling of realistic protein transition states and enhance structure-based drug discovery

Alan Ianeselli, Jonathon Howard, Mark Gerstein

The paper introduces a Discard-and-Restart MD algorithm to efficiently sample protein transition states, enhancing structure-based drug discovery by reducing simulation times by up to 2000x.

2 citations

protein structuredeep learning

𝕏 PostBluesky

BiophysicsbioRxivPreprintMar 26, 2025

Generative World Models to compute protein folding pathways

Alan Ianeselli, Jewon Im, Eddie Cavallin, Mark Gerstein

This paper develops a generative World Model to simulate protein folding pathways using dihedral rotations and validates it against MD data.

3 citations

protein structuredeep learning

𝕏 PostBluesky