Hydrogen Storage in Trimetallic Borohydrides: a Crystal Structure Prediction and Ab Initio Molecular Dynamics Simulations Study
American Chemical Society (ACS), Vol. 127, Eylül 2023, ISSN: 1932-7447
DEMİR SAMET, TORKASHVAND MOSTAFA, JOUYBAR SHİRZAD, NİKFARJAM ZAHRA, ZARGARİ FARSHİD, TAFRESHİ SAEEDEH SARABADANİ, TEKİN ADEM
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Formation of the inclusion complex of water soluble fluorescent calix[4]arene and naringenin: solubility, cytotoxic effect and molecular modeling studies
Journal of Biomolecular Structure and Dynamics, Ekim 2019, s. 3801-3813, ISSN: 0739-1102
OGUZ MEHMET,BHATTİ ASİF ALİ,DOĞAN BERNA,KARAKURT SERDAR,DURDAGİ SERDAR,YİLMAZ MUSTAFA
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Investigation of mechanical properties of graphene-CNT reinforced nickel metal matrix nanocomposite structure
Türk Doğa ve Fen Dergisi, Vol. 13, No. 1, Mart 2024, s. 133-141, ISSN: 2149-6366
DEĞİRMENCİ ÜNAL
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Investigation of Grain Size Effect on the Tensile Behavior of Nano-Crystalline Aluminum by Molecular Dynamics Simulations
International Conference on Physical Chemistry and Functional Materials (PCMF'18), Elazığ/TÜRKİYE, 19 Haziran 2018, s. 207-207
DEĞİRMENCİ ÜNAL,ERTÜRK AHMET SEMİH,YILDIZ YUNUS ONUR,KIRCA MESUT
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De novo Antineoplastic Drug Design to Suppress Head, Neck and Oral Cancer using Theoretical Organic and Biochemistry via Comprehensive Molecular Docking and Dynamics
Asian Pacific Journal of Cancer Prevention, Vol. 25, No. 8, Ağustos 2024, s. 2905-2909, ISSN: 2476-762X
AĞAR SOYKAN,MOKHTARİ MOHADDESEH,YANIK MUHAMMED,AKKURT BARBAROS,ULUKAYA ENGİN,TERZİ RABİA
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Guide for Nonequilibrium Molecular Dynamics Simulations of Organic Solvent Transport in Nanopores: The Case of 2D MXene Membranes
Journal of Chemical Theory and Computation, Vol. 20, No. 21, Kasım 2024, s. 9642-9654, ISSN: 1549-9618
GÜVENSOY-MORKOYUN AYSA,BAYSAL TUĞBA,ERSOLMAZ ŞERİFE BİRGÜL,VELİOĞLU SADİYE
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Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics
Journal of Research in Pharmacy, Vol. 28, No. 4, Ocak 2024, s. 1033-1040, ISSN: 2630-6344
AĞAR SOYKAN,ARASAN YAREN,AKKURT BARBAROS,ULUKAYA ENGİN
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Desalination potential of aquaporin-inspired functionalization of carbon nanotubes: bridging between simulation and experiment
ACS APPLIED MATERIALS & INTERFACES, Haziran 2022, ISSN: 1944-8244
GÜVENSOY MORKOYUN AYSA,AHUNBAY MEHMET GÖKTUĞ,VELİOĞLU SADİYE,ERSOLMAZ ŞERİFE BİRGÜL
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Investigating the Effect of GLU283 Protonation State on the Conformational Heterogeneity of CCR5 by Molecular Dynamics Simulations
Journal of Chemical Information and Modeling, Vol. 64, Ekim 2024, ISSN: 1549-9596
DOĞAN BERNA,DURDAĞI SERDAR
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Molecular Mechanism of Protein Arginine Deiminase 2: A Study Involving Multiple Microsecond Long Molecular Dynamics Simulations
BIOCHEMISTRY, Ocak 2022, s. 12, ISSN: 0006-2960
ÇİÇEK ERDEM, MONARD GERALD, SUNGUR FETHİYE AYLİN
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Molecular dynamics simulations can predict the optimum drug loading amount in pectin hydrogels for controlled release
Materials Today Communications, Vol. 31, Haziran 2022, ISSN: 2352-4928
KOCAAGA BANU, GÜNER FATMA SENİHA, KÜRKÇÜOĞLU LEVİTAS AYŞE ÖZGE
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Exploring the binding capacity of lactic acid bacteria derived bacteriocins against RBD of SARS-CoV-2 Omicron variant by molecular simulations
Journal of Biomolecular Structure and Dynamics, Vol. 41, No. 20, Ocak 2023, s. 10774-10784, ISSN: 0739-1102
EROL ISMAİL, KOTİL ENES SEYFULLAH, ORTAKCI FATİH, DURDAĞI SERDAR
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Carbon-based nano lattice hybrid structures: Mechanical and thermal properties
Physica E: Low-dimensional Systems and Nanostructures, Vol. 144, No. 115392, Ekim 2022, s. 1-12, ISSN: 1386-9477
DEĞİRMENCİ ÜNAL,KIRCA MESUT
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Molecular dynamics simulations can predict the optimum drug loading amount in pectin hydrogels for controlled release
Materials Today Communications, Vol. 31, Ocak 2022, ISSN: 2352-4928
KOCAAĞA AYŞE BANU, KÜRKÇÜOĞLU LEVİTAS AYŞE ÖZGE, GÜNER FATMA SENİHA
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Using Molecular Dynamics Simulations to Predict the Optimum Drug Concentration in Pectin Hydrogels with Controlled Release
Global Nanobio Technology E-Conference, Florida/AMERİKA BİRLEŞİK DEVLETLERİ, 1 Mart 2021
KOCAAĞA AYŞE BANU, GÜNER FATMA SENİHA, KÜRKÇÜOĞLU LEVİTAS AYŞE ÖZGE
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Cytotoxic effects, carbonic anhydrase isoenzymes, α-glycosidase and acetylcholinesterase inhibitory properties, and molecular docking studies of heteroatom-containing sulfonyl hydrazone derivatives
Journal of Biomolecular Structure and Dynamics, Vol. 39, Ocak 2021, ISSN: 0739-1102
ÇELEBİOĞLU HASAN UFUK, ERDEN YAVUZ, HAMURCU FATMA, TASLIMI PARHAM, ŞENTÜRK OZAN SANLI, ÖZDEMİR ÖZMEN ÜMMÜHAN, TÜZÜN BURAK, GÜLÇİN İLHAMİ
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Molecular dynamics simulations can predict the optimum drug loading amount in pectin hydrogels for controlled release
Materials Today Communications, Vol. 31, Ocak 2022, ISSN: 2352-4928
KOCAAĞA AYŞE BANU, GÜNER FATMA SENİHA, KÜRKÇÜOĞLU LEVİTAS AYŞE ÖZGE
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Design and molecular dynamics of multifunctional sulfonated poly(dimethylaminoethyl methacrylate)/mica hybrid cryogels through freezing-induced gelation
SOFT MATTER, Vol. 15, No. 35, Eylül 2019, s. 7043-7062, ISSN: 1744-683X
ÖKTEN BEŞLİ NUR SENA, KAYA BERİL, ORAKDÖĞEN NERMİN
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Fmoc-PEG Coated Single-Wall Carbon Nanotube Carriers by Non-covalent Functionalization: An Experimental and Molecular Dynamics Study
Frontiers in Bioengineering and Biotechnology, Vol. 9, No. 648366, Mayıs 2021, ISSN: 2296-4185
YENİYURT YEŞİM, KILIÇ SILA, GÜNER YILMAZ O. ZEYNEP, BOZOĞLU SERDAR, MERAN MEHDİ, BAYSAK ELİF, KÜRKÇÜOĞLU LEVİTAS AYŞE ÖZGE, HIZAL GÜRKAN, YAVUZ NİLGÜN, BATIREL SAİME, GÜNER FATMA SENİHA
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Exploring Allosteric Signaling in the Exit Tunnel of the Bacterial Ribosome by Molecular Dynamics Simulations and Residue Network Model
Frontiers in Molecular Biosciences, Vol. 7, Eylül 2020, ISSN: 2296-889X
GÜZEL PELİN,YILDIRIM HATİCE ZEYNEP,YÜCE MERVE,KÜRKÇÜOĞLU LEVİTAS AYŞE ÖZGE
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