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Chemical Science|March 21, 2022
Prediction of protein p<i>K</i> <sub>a</sub> with representation learningHatice Gokcan, Olexandr IsayevNature Computational Science|December 22, 2025
Machine learning interatomic potentials at the centennial crossroads of quantum mechanicsBhupalee Kalita, Hatice Gokcan, Olexandr IsayevJournal of Chemical Information and Modeling|November 16, 2018
Semi-Empirical Born-Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular PackageAntoine Marion, Hatice Gokcan, Gerald MonardJournal of Chemical Information and Modeling|July 7, 2022
Simulations of Pathogenic E1α Variants: Allostery and Impact on Pyruvate Dehydrogenase Complex-E1 Structure and FunctionHatice Gokcan, Jirair K Bedoyan, Olexandr IsayevMolecular Genetics & Genomic Medicine|September 9, 2023
Amino acid ratio combinations as biomarkers for discriminating patients with pyruvate dehydrogenase complex deficiency from other inborn errors of metabolismAnisha Verma, April N Lehman, Hatice Gokcan, et al.Nature Communications|October 17, 2025
AQuaRef: machine learning accelerated quantum refinement of protein structuresRoman Zubatyuk, Malgorzata Biczysko, Kavindri Ranasinghe, et al.Biorxiv : the Preprint Server for Biology|July 29, 2024
AQuaRef: Machine learning accelerated quantum refinement of protein structuresRoman Zubatyuk, Malgorzata Biczysko, Kavindri Ranasinghe, et al.Biophysical Journal|July 28, 2019
Dynamics of the E. coli β-Clamp Dimer Interface and Its Influence on DNA LoadingBilyana N Koleva, Hatice Gokcan, Alessandro A Rizzo, et al.Molecular Informatics|October 13, 2023
A community effort in SARS-CoV-2 drug discoveryJohannes Schimunek, Philipp Seidl, Katarina Elez, et al.Pageof 1