Simon Axelrod

5PUBLICATIONS
26CO-AUTHORS
Biomolecular modelling and designTheoretical quantum chemistryBiologically active moleculesStructure and dynamics of materials
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Publications (5)

|Oct 27, 2026
Computational Design and Experimental Validation of Photoactive PARP1 Inhibitors.

|Aug 22, 2024
Accurate computation of quantum excited states with neural networks.

David Pfau, Simon Axelrod, Halvard Sutterud

|Sep 06, 2023
Mapping the Space of Photoswitchable Ligands and Photodruggable Proteins with Computational Modeling.

Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli

|Feb 27, 2023
Thermal Half-Lives of Azobenzene Derivatives: Virtual Screening Based on Intersystem Crossing Using a Machine Learning Potential.

Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli

|Nov 26, 2021
Bottlebrush polymers with flexible enantiomeric side chains display differential biological properties.

Hung V-T Nguyen, Yivan Jiang, Somesh Mohapatra

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Frequent Collaborators

4 joint publications

Rafael Gómez-Bombarelli

3 joint publications

Eugene Shakhnovich

1 joint publications

Hung V-T Nguyen

1 joint publications

Somesh Mohapatra