Author

A. Aspuru-Guzik

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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Biochemistry· 2 Biophysics· 1

Signature Assays, Organisms & Methods

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Approach:deep learning· 2 Research Focus:chromatin & epigenetic regulation· 1 Research Focus:drug response / drug discovery· 1 Approach:machine learning (classical)· 1 Research Focus:protein folding & dynamics· 1 Assay:proteomics· 1 Approach:statistical model· 1 Organism:virus· 1

Frequent Co-Authors

A. Jinich· 2 shared B. Sanchez-Lengeling· 2 shared H. Ren· 2 shared A. Bar-Even· 1 shared A. Flamholz· 1 shared A. Kundaje· 1 shared A. Nigam· 1 shared C. A. R. Cotton· 1 shared

Activity by Year

2018-2023 · peak 1/yr

Co-Author Collaboration Network

10 top collaborators · 21 mutual co-author links

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2 shared papersBiophysics

A. Jinich

Mutual co-authors in cluster

Author profile →

3 papers

Recent·Most cited

Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors

A. Nigam, M. F. D. Hurley, F. Li, E. Konkolova, M. Klima, J. Trylcova, R. Pollice, S. S. Cınaroglu, R. Levin-Konigsberg, J. Handjaya, M. Schapira, I. Chau, S. Perveen, H.-L. Ng, H. U. Kaniskan, , A. Aspuru-Guzik

This paper introduces a computational pipeline for identifying SARS-CoV-2 nsp14 inhibitors using virtual screening, identifying seven candidates including NSC620333 and SS148, with experimental validation of binding affinity and structural insights.

bioRxiv · Oct 3, 2023 · PreprintBiochemistry

A mixed quantum chemistry/machine learning approach for the fast and accurate prediction of biochemical redox potentials and its large-scale application to 315,000 redox reactions

A. Jinich, B. Sanchez-Lengeling, H. Ren, R. Harman, A. Aspuru-Guzik

The paper develops a hybrid quantum chemistry/machine learning method to predict redox potentials and applies it to 315,000 reactions, outperforming group contribution methods with lower cost.

bioRxiv · Apr 13, 2019Biophysics

Quantum chemistry reveals the thermodynamic principles of redoxbiochemistry

A. Jinich, A. Flamholz, H. Ren, S.-J. Kim, B. Sanchez-Lengeling, C. A. R. Cotton, E. Noor, A. Aspuru-Guzik, A. Bar-Even

This study uses quantum chemistry to calculate redox potentials of biochemical reactions, revealing thermodynamic trends and explaining the role of NAD/NADP in cellular metabolism.

bioRxiv · Jan 9, 2018Biochemistry