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Hatice Gökcan
Hatice Gökcan
Verified email at andrew.cmu.edu
Title
Cited by
Cited by
Year
QM/MM simulations with the Gaussian electrostatic model: A density-based polarizable potential
H Gökcan, E Kratz, TA Darden, JP Piquemal, GA Cisneros
The journal of physical chemistry letters 9 (11), 3062-3067, 2018
482018
Learning molecular potentials with neural networks
H Gokcan, O Isayev
Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (2), e1564, 2022
292022
LICHEM 1.1: recent improvements and new capabilities
H Gökcan, EA Vázquez-Montelongo, GA Cisneros
Journal of chemical theory and computation 15 (5), 3056-3065, 2019
292019
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 Lagardčre, ...
Chemical Science 14 (20), 5438-5452, 2023
182023
Prediction of Protein pKa with Representation Learning
H Gokcan, O Isayev
Chem. Sci. 13 (8), 2462-2474, 2022
182022
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
112019
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
82012
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
82011
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
62018
Wiley Interdiscip
H Gokcan, O Isayev
Rev.: Comput. Mol. Sci, e1564, 2021
52021
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
52016
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
32014
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
12024
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
12022
A computational study on inactivation mechanisms of GABA? AT
H Gökcan
Bilişim Enstitüsü, 2010
12010
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
2024
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
2023
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
Development and implementation of classical and QM/MM methods with advanced polarizable potentials: LICHEM and pmemd. gem
H Gokcan, R Duke, G Cisneros
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
Toward QM/MM simulations using the Gaussian electrostatic model
H Gokcan, E Kratz, T Darden, JP Piquemal, GA Cisneros
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018
2018
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