| QM/MM simulations with the Gaussian electrostatic model: A density-based polarizable potential H Gokcan, E Kratz, TA Darden, JP Piquemal, GA Cisneros The journal of physical chemistry letters 9 (11), 3062-3067, 2018 | 54 | 2018 |
| Learning molecular potentials with neural networks H Gokcan, O Isayev Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (2), e1564, 2022 | 42 | 2022 |
| LICHEM 1.1: recent improvements and new capabilities H Gokcan, EA Vázquez-Montelongo, GA Cisneros Journal of chemical theory and computation 15 (5), 3056-3065, 2019 | 40 | 2019 |
| Prediction of Protein pKa with Representation Learning H Gokcan, O Isayev Chem. Sci. 13 (8), 2462-2474, 2022 | 39 | 2022 |
| Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects TJ Inizan, T Plé, O Adjoua, P Ren, H Gökcan, O Isayev, L Lagardère, ... Chemical Science 14 (20), 5438-5452, 2023 | 33 | 2023 |
| Dynamics of the E. coli β-clamp dimer interface and its influence on DNA loading BN Koleva, H Gokcan, AA Rizzo, S Lim, KJD Fouque, A Choy, ML Liriano, ... Biophysical Journal 117 (3), 587-601, 2019 | 15 | 2019 |
| A community effort in SARS‐CoV‐2 drug discovery J Schimunek, P Seidl, K Elez, T Hempel, T Le, F Noé, S Olsson, L Raich, ... Molecular informatics 43 (1), e202300262, 2024 | 9 | 2024 |
| Semi-Empirical Born–Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package A Marion, H Gokcan, G Monard Journal of Chemical Information and Modeling 59 (1), 206-214, 2018 | 9 | 2018 |
| Theoretical study on HF elimination and aromatization mechanisms: a case of pyridoxal 5′ phosphate-dependent enzyme H Gokcan, FAS Konuklar The Journal of Organic Chemistry 77 (13), 5533-5543, 2012 | 8 | 2012 |
| Theoretical studies on the inactivation mechanism of γ-aminobutyric acid aminotransferase AT Durak, H Gökcan, FAS Konuklar Organic & Biomolecular Chemistry 9 (14), 5162-5171, 2011 | 8 | 2011 |
| Wiley Interdiscip H Gokcan, O Isayev Rev.: Comput. Mol. Sci, e1564, 2021 | 7 | 2021 |
| Molecular dynamics simulations of apo, holo, and inactivator bound GABA‐at reveal the role of active site residues in PLP dependent enzymes H Gökcan, G Monard, FA Sungur Konuklar Proteins: Structure, Function, and Bioinformatics 84 (7), 875-891, 2016 | 6 | 2016 |
| Amino acid ratio combinations as biomarkers for discriminating patients with pyruvate dehydrogenase complex deficiency from other inborn errors of metabolism A Verma, AN Lehman, H Gokcan, L Cropcho, D Black, SF Dobrowolski, ... Molecular Genetics & Genomic Medicine 12 (1), e2283, 2024 | 3 | 2024 |
| Stereoelectronic explanations for the mechanistic details of transimination and HF elimination reactions H Gökcan, FAS Konuklar Journal of Molecular Graphics and Modelling 51, 173-183, 2014 | 3 | 2014 |
| III T Le, T Hempel, R Winter, S Olsson, L Raich, K Elez, F Noé, C Narangoda, ... CLB, 0 | 2 | |
| A community effort to discover small molecule SARS-CoV-2 inhibitors J Schimunek, P Seidl, K Elez, T Hempel, T Le, F Noé, S Olsson, L Raich, ... American Chemical Society (ACS), 2023 | 1 | 2023 |
| Simulations of Pathogenic E1α Variants: Allostery and Impact on Pyruvate Dehydrogenase Complex-E1 Structure and Function OI Hatice Gokcan, Jirair K. Bedoyan Journal of Chemical Information and Modeling 62 (14), 3463–3475, 2022 | 1 | 2022 |
| A computational study on inactivation mechanisms of GABA? AT H Gökcan Bilişim Enstitüsü, 2010 | 1 | 2010 |
| AQuaRef: Machine learning accelerated quantum refinement of protein structures R Zubatyuk, M Biczysko, K Ranasinghe, NW Moriarty, H Gokcan, H Kruse, ... bioRxiv, 2024 | | 2024 |
| PYRUVATE DEHYDROGENASE COMPLEX DEFICIENCY, A MITOCHONDRIAL NEUROMETABOLIC DISORDER OF ENERGY DEFICIT IN NEED OF A GENE-SPECIFIC TARGET-BASED SMALL MOLECULE THERAPY: OUR APPROACH J Bedoyan, H Gokcan, P Avdiunina, R Hannan, O Isayev Molecular Genetics and Metabolism 138 (3), 107392, 2023 | | 2023 |
Olexandr IsayevCarl and Amy Jones Professor of Chemistry, Carnegie Mellon University確認したメール アドレス: olexandrisayev.com