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] , “Computational insights into substrate-assisted citrullination mechanisms of PAD2 isozyme: A comparative analysis of reaction pathways”, Journal of Molecular Graphics and Modelling, vol. 140, p. 109107, 2025.
, “Graphene oxide-based and porous nanocarriers for drug delivery developed with computational and experimental approaches”, Surfaces and Interfaces, vol. 76, p. 107860, 2025.
, “In Silico Identification of Putative Allosteric Pockets and Inhibitors for the KRASG13D-SOS1 Complex in Cancer Therapy”, International Journal of Molecular Sciences, vol. 26, p. 3293, 2025.
, “A computational workflow to determine drug candidates alternative to aminoglycosides targeting the decoding center of E. coli ribosome”, Journal of Molecular Graphics and Modelling, vol. 131, p. 108817, 2024.
, “Innovative Use of an Injectable, Self-Healing Drug-Loaded Pectin-Based Hydrogel for Micro- and Supermicro-Vascular Anastomoses”, Biomacromolecules, vol. 25, pp. 3959-3975, 2024.
, “Mechanistic insights into the challenges of organocatalytic Beckmann rearrangement reactions”, Org. Biomol. Chem., vol. 21, pp. 1254-1263, 2023.
, “Molecular Mechanism of Protein Arginine Deiminase 2: A Study Involving Multiple Microsecond Long Molecular Dynamics Simulations”, Biochemistry, vol. 61, pp. 1286-1297, 2022.
, “Monte Carlo and Molecular Dynamics Simulations suggest controlled release of corticosteroids from mesoporous host MIL-101 (Cr)”, Molecular Simulation, vol. 47, pp. 1530–1539, 2021.
, “Repurposing of FDA-approved drugs against active site and potential allosteric drug-binding sites of COVID-19 main protease”, Proteins: Structure, Function, and Bioinformatics, vol. 89, pp. 1425-1441, 2021.
, “Bismuth nitrate-promoted disproportionative condensation of indoles with cyclohexanone: a new-type azafulvenium reactivity of indole”, New J. Chem., vol. 41, pp. 9674-9687, 2017.
, “Role of the n+1 amino acid residue on the deamidation of asparagine in pentapeptides”, Molecular Physics, vol. 113, pp. 3839–3848, 2015.
, “A Theoretical Study On Rh(I) Catalyzed Enantioselective Conjugate Addition Reactions of Fluoroalkylated Olefins”, Organometallics, vol. 33, pp. 5111-5119, 2014.
, “A computational study on the mechanism and the kinetics of urethane formation”, Computational and Theoretical Chemistry, vol. 963, pp. 168-175, 2011.
, “Mechanistic Study on [3+2] Cycloaddition and Cyclopropanation Reactions of 1,3-Dioxepine Derivatives in the Presence of Copper(I) Catalyst”, Organometallics, vol. 28, pp. 4964-4973, 2009.
, “Theoretical Approach to the Wear and Tear Mechanism in Triosephoshate Isomerase: A QM/MM Study”, The Journal of Physical Chemistry B, vol. 108, pp. 3925-3934, 2004.
, “Modeling the deamidation of asparagine residues via succinimide intermediates”, vol. 7, no. 5, pp. 147 - 160, 2001.