Alya A Arabi

12PUBLICATIONS
7CO-AUTHORS
Biomolecular modelling and designAtomic and molecular physicsCheminformatics and quantitative structure-activity relationshipsCatalysis and mechanisms of reactionsChemical thermodynamics and energetics
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Publications (12)

|Mar 16, 2026
Ensemble molecular dynamics for predicting binding energies of DNA intercalators.

Anju Choorakottayil Pushkaran, Alya A Arabi

|Sep 02, 2025
Rapid and Accurate Estimation of Quantum Average Electron Densities Using Newly-Defined Atom Types.

Alya A Arabi

|Aug 25, 2025
The Average Electron Density Tool for Bioisosterism in Hydrophobic Media.

Alya A Arabi

|May 12, 2025
Quantum Evaluation of a Comprehensive Set of Carboxylic Acid Bioisosteres: Gas versus Solvated Phases.

Alaa Ma Osman, Alya A Arabi

|Mar 25, 2024
Average Electron Density: A Quantitative Tool for Evaluating Non-Classical Bioisosteres of Amides.

Alaa Ma Osman, Alya A Arabi

|Jan 16, 2023
Quantum and Classical Evaluations of Carboxylic Acid Bioisosteres: From Capped Moieties to a Drug Molecule.

Alaa M A Osman, Alya A Arabi

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Frequent Collaborators

2 joint publications

Alexander Gheorghiu

2 joint publications

Peter V Coveney

1 joint publications

Chérif F Matta

1 joint publications

Nicole D Bartolo