On determining the thermal state of individual atoms in molecular dynamics simulations of nonequilibrium processes in solids
Chemical Physics Letters, Vol. 506, No. 4-6, Nisan 2011, s. 290-297, ISSN: 00092614
FU YAO,KIRCA MESUT,TO ALBERT CHIFU
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Design and analysis of sandwiched fullerene graphene composites using molecular dynamics simulations
Composites Part B: Engineering, Vol. 79, Eylül 2015, s. 513-520, ISSN: 13598368
KIRCA MESUT
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Reverse non-equilibrium molecular dynamics simulations on the thermal conductivity of three-dimensional graphene nano-ribbon foams
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol. 136, No. 109130, Ocak 2020, s. 1-9, ISSN: 0022-3697
DEĞİRMENCİ ÜNAL,KIRCA MESUT
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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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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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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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Structural and Thermal Properties of Indium Phosphide Nanoparticles Molecular Dynamics Simulations
Journal of Computational and Theoretical Nanoscience, Vol. 12, No. 9, Eylül 2015, s. 2134-2139, ISSN: 15461955
NAYİR NADİRE,TAŞCI EMRE,ŞAKİR ERKOÇ
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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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Synthesis, molecular docking and molecular dynamics studies of novel tacrine-carbamate derivatives as potent cholinesterase inhibitors
BIOORGANIC CHEMISTRY, Vol. 115, Ekim 2021, ISSN: 0045-2068
ÖZTEN ÖZGE, ZENGİN KURT BELMA, SÖNMEZ FATİH, DOĞAN BERNA, DURDAĞI SERDAR
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Integrating Ligand and Target-Driven Based Virtual Screening Approaches With in vitro Human Cell Line Models and Time-Resolved Fluorescence Resonance Energy Transfer Assay to Identify Novel Hit Compounds Against BCL-2
FRONTIERS IN CHEMISTRY, Vol. 8, Nisan 2020, ISSN: 2296-2646
TUTUMLU GURBET,DOĞAN BERNA,AVSAR TİMUCİN,ORHAN MUGE DİDEM,CALİS SEYMA,DURDAGİ SERDAR
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Understanding physical chemistry of Ba<sub><i>x<\/i><\/sub>Sr<sub>1−<i>x<\/i><\/sub>TiO<sub>3<\/sub> using ReaxFF molecular dynamics simulations
Physical Chemistry Chemical Physics, Vol. 23, Ekim 2021, ISSN: 1463-9076
AKBARİAN DOOMAN, NAYİR NADİRE, VAN DUİN ADRİ
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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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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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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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Atomic-scale probing of defect-assisted Ga intercalation through graphene using ReaxFF Molecular Dynamics Simulations
Carbon, Nisan 2022, ISSN: 0008-6223
NAYİR NADİRE, SENGUL MERT, COSTİNE ANNA, REİNKE PETRA, RAJABPOUR SİAVASH, BANSAL ANUSHKA, KOZHAKHMETOV AZİMKHAN, ROBİNSON JOSHUA, REDWİNG JOAN, VAN DUİN ADRİ
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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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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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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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