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Marawan Ahmed - Publications

Affiliations: 
Center for Molecular Simulation Swinburne University of Technology, Australia 
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24 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Jaballah MY, Serya RAT, Saad N, Khojah SM, Ahmed M, Barakat K, Abouzid KAM. Towards discovery of novel scaffold with potent antiangiogenic activity; design, synthesis of pyridazine based compounds, impact of hinge interaction, and accessibility of their bioactive conformation on VEGFR-2 activities. Journal of Enzyme Inhibition and Medicinal Chemistry. 34: 1573-1589. PMID 31852269 DOI: 10.1080/14756366.2019.1651723  0.344
2019 Ganesan A, Ahmed M, Okoye I, Arutyunova E, Babu D, Turnbull WL, Kundu JK, Shields J, Agopsowicz KC, Xu L, Tabana Y, Srivastava N, Zhang G, Moon TC, Belovodskiy A, et al. Comprehensive in vitro characterization of PD-L1 small molecule inhibitors. Scientific Reports. 9: 12392. PMID 31455818 DOI: 10.1038/S41598-019-48826-6  0.301
2019 Ahmed M, Kumar A, Hobman TC, Barakat K. Structure-based screening and validation of potential dengue virus inhibitors through classical and QM/MM affinity estimation. Journal of Molecular Graphics & Modelling. 90: 128-143. PMID 31082639 DOI: 10.1016/J.Jmgm.2019.04.010  0.386
2018 Elsayed NMY, Serya RAT, Tolba MF, Ahmed M, Barakat K, Abou El Ella DA, Abouzid KAM. Design, synthesis, biological evaluation and dynamics simulation of indazole derivatives with antiangiogenic and antiproliferative anticancer activity. Bioorganic Chemistry. 82: 340-359. PMID 30428414 DOI: 10.1016/J.Bioorg.2018.10.071  0.37
2018 Jalily Hasani H, Ganesan A, Ahmed M, Barakat KH. Effects of protein-protein interactions and ligand binding on the ion permeation in KCNQ1 potassium channel. Plos One. 13: e0191905. PMID 29444113 DOI: 10.1371/Journal.Pone.0191905  0.307
2017 Ahmed M, Barakat K. When theory meets experiment: the PD-1 challenge. Journal of Molecular Modeling. 23: 308. PMID 29019005 DOI: 10.1007/S00894-017-3482-X  0.322
2017 Ahmed M, Barakat KH. The Too Many Faces Of PD-L1: A Comprehensive Conformational Analysis Study. Biochemistry. PMID 28898057 DOI: 10.1021/Acs.Biochem.7B00655  0.321
2017 Ahmed M, Jalily Hasani H, Ganesan A, Houghton M, Barakat K. Modeling the human Nav1.5 sodium channel: structural and mechanistic insights of ion permeation and drug blockade. Drug Design, Development and Therapy. 11: 2301-2324. PMID 28831242 DOI: 10.2147/Dddt.S133944  0.31
2016 Ahmed M, Pal A, Houghton M, Barakat K. A Comprehensive Computational Analysis for the Binding Modes of Hepatitis C Virus NS5A Inhibitors: The Question of Symmetry. Acs Infectious Diseases. 2: 872-881. PMID 27933783 DOI: 10.1021/Acsinfecdis.6B00113  0.346
2016 Chatterjee S, Ahmed M, Wang F. How similar is the electronic structures of β-lactam and alanine? Radiation Physics and Chemistry. 119: 1-8. DOI: 10.1016/J.Radphyschem.2015.09.001  0.394
2015 Kassem S, Ahmed M, El-Sheikh S, Barakat KH. Entropy in bimolecular simulations: A comprehensive review of atomic fluctuations-based methods. Journal of Molecular Graphics & Modelling. 62: 105-117. PMID 26407139 DOI: 10.1016/J.Jmgm.2015.09.010  0.311
2015 Feketeová L, Plekan O, Goonewardane M, Ahmed M, Albright AL, White J, O'Hair RA, Horsman MR, Wang F, Prince KC. Photoelectron Spectra and Electronic Structures of the Radiosensitizer Nimorazole and Related Compounds. The Journal of Physical Chemistry. A. 119: 9986-95. PMID 26344652 DOI: 10.1021/Acs.Jpca.5B05950  0.379
2015 El-Labbad EM, Ismail MA, Abou El Ella DA, Ahmed M, Wang F, Barakat K, Abouzid KA. Discovery of novel peptidomimetics as irreversible CHIKV nsP2 protease inhibitors using quantum mechanical based ligand descriptors". Chemical Biology & Drug Design. PMID 26212366 DOI: 10.1111/Cbdd.12621  0.401
2015 Viricel C, Ahmed M, Barakat K. Human PD-1 binds differently to its human ligands: a comprehensive modeling study. Journal of Molecular Graphics & Modelling. 57: 131-42. PMID 25723350 DOI: 10.1016/J.Jmgm.2015.01.015  0.313
2015 Ahmed M, Barakat K. Baby Steps Toward Modelling The Full human Programmed Death-1 (PD-1) Pathway Receptors and Clinical Investigation. 2. DOI: 10.14800/Rci.825  0.332
2015 Wang F, Ahmed M. Sitting above the maze: recent model discoveries in molecular science Molecular Simulation. 41: 205-229. DOI: 10.1080/08927022.2014.923570  0.411
2014 Ahmed M, Wang F, Acres RG, Prince KC. Structures of cycloserine and 2-oxazolidinone probed by X-ray photoelectron spectroscopy: theory and experiment. The Journal of Physical Chemistry. A. 118: 3645-54. PMID 24821292 DOI: 10.1021/Jp500308J  0.424
2014 Sadek MM, Serrya RA, Kafafy AHN, Ahmed M, Wang F, Abouzid KAM. Discovery of new HER2/EGFR dual kinase inhibitors based on the anilinoquinazoline scaffold as potential anti-cancer agents Journal of Enzyme Inhibition and Medicinal Chemistry. 29: 215-222. PMID 23402383 DOI: 10.3109/14756366.2013.765417  0.37
2013 Ahmed M, Sadek MM, Abouzid KA, Wang F. In silico design: Extended molecular dynamic simulations of a new series of dually acting inhibitors against EGFR and HER2 Journal of Molecular Graphics and Modelling. 44: 220-231. PMID 23911931 DOI: 10.1016/J.Jmgm.2013.06.004  0.408
2013 Ahmed M, Sadek MM, Serrya RA, Kafafy AHN, Abouzid KA, Wang F. Assessment of new anti-HER2 ligands using combined docking, QM/MM scoring and MD simulation Journal of Molecular Graphics and Modelling. 40: 91-98. PMID 23353584 DOI: 10.1016/J.Jmgm.2012.12.001  0.412
2013 Ahmed M, Bird S, Wang F, Palombo EA. In Silico Investigation of Lactone and Thiolactone Inhibitors in Bacterial Quorum Sensing Using Molecular Modeling International Journal of Chemistry. 5: 9. DOI: 10.5539/Ijc.V5N4P9  0.445
2013 Ahmed M, Yu A, Wang F. DFT Study on the Conformational and Vibrational Properties of 3'-Deoxycytidine and Its Analogues International Journal of Chemistry. 5: 68. DOI: 10.5539/Ijc.V5N2P68  0.385
2013 Iakhnenko M, Feyer V, Tsud N, Plekan O, Wang F, Ahmed M, Slobodyanyuk OV, Acres RG, Matolin V, Prince KC. Adsorption of cytosine and AZA derivatives of cytidine on Au single crystal surfaces Journal of Physical Chemistry C. 117: 18423-18433. DOI: 10.1021/Jp404821T  0.366
2012 Ahmed M, Ganesan A, Wang F, Feyer V, Plekan O, Prince KC. Photoelectron spectra of some antibiotic building blocks: 2-azetidinone and thiazolidine-carboxylic acid. The Journal of Physical Chemistry. A. 116: 8653-60. PMID 22799571 DOI: 10.1021/Jp302950Y  0.393
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