Publications & Talks

Sharif, Kumar & MacKerell.

Non-Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy Scans

Journal of Computational Chemistry, 2025 · DOI

Croitoru, Kumar, Lambry, Lee, Sharif, Yu, MacKerell, Aleksandrov.

Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training Set

Journal of Chemical Theory and Computation, 2025

Bodun, …, Anuththara Samadhi, …, Sharif, et al..

De Novo Design and Bioactivity Prediction of Mitotic Kinesin Eg5 Inhibitors Using MPNN and LSTM-Based Transfer Learning

Computers in Biology and Medicine 195 (2025): 110672

Gao, …, Sharif, et al..

BioBricks.ai: A Versioned Data Registry for Life Sciences Data Assets

arXiv, 2024 · DOI

Orr, Sharif, Wang, MacKerell.

Preserving the Integrity of Empirical Force Fields

Journal of Chemical Information and Modeling 62 (2022): 3825–31

Sharif.

Cocktail Shaker: An Open Source Drug Expansion and Enumeration Library for Peptides

Journal of Open Source Software 5, no. 52 (2020): 1992

In preparation.

Automated Computational Screening of Temperature-Dependent Cannabinoid Solubility in Industrial Solvents

Manuscript in preparation