Molecular Dynamics Simulation Studies on Homodimeric and Monomeric MAO-A and MAO-B Isomers in Different Media: Understanding of Lİgand Binding and Enzyme Selectivity
1st International Balkan Chemistry Congress, Edirne/TÜRKİYE, 17 Eylül 2018
İŞ YUSUF SERHAT,DURDAĞI SERDAR,YURTSEVER MİNE
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The Investigation of Adsorption Processes of Dihalogen Molecules onto Pristine Graphene Surface via Molecular Dynamics and Monte Carlo Simulations
2nd Graphene and Related Technologies: from Laboratory to Industry Symposium, 15 Ekim 2015
SÜTAY BERKAY,YURTSEVER MİNE
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Interaction of curcumin in a drug delivery system including a composite with poly(lactic-co-glycolic acid) and montmorillonite: a density functional theory and molecular dynamics study
J. Mater. Chem. B, Vol. 5, No. 40, Ocak 2017, s. 8070-8082, ISSN: 2050-750X
KARATAŞ DENİZ,TEKİN ADEM,BAHADORİ FATEMAH,ÇELİK MEHMET SABRİ
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Controlled Release of Anti-Inflammatory Drugs from Mesoporous Drug Host MIL-101 (Cr), Effect of Framework Flexibility in Molecular Dynamics Simulations
22nd European Symposium on Quantitative Structure-Activity Relationships (EuroQSAR 2018), 16 Eylül 2018
AYVAZ KÖROĞLU MERVE,KÜRKÇÜOĞLU LEVİTAS AYŞE ÖZGE,SUNGUR FETHİYE AYLİN
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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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Design and mechanical characterization of a novel carbon-based hybrid foam: A molecular dynamics study
Computational Materials Science, Vol. 154, Kasım 2018, s. 122-131, ISSN: 0927-0256
DEĞİRMENCİ ÜNAL,KIRCA MESUT
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Molecular dynamics simulation of size, temperature, heating and cooling rates on structural formation of Ag-Cu-Ni ternary nanoparticles (Ag34-Cu33-Ni33)
COMPUTATIONAL MATERIALS SCIENCE, Vol. 183, Ekim 2020, s. 109842, ISSN: 0927-0256
SAFALTIN ŞERZAT,GÜRMEN SEBAHATTİN
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Molecular dynamics simulations of apo holo and inactivator bound GABA at reveal the role of active site residues in PLP dependent enzymes
Proteins: Structure, Function, and Bioinformatics, Vol. 84, No. 7, Temmuz 2016, s. 875-891, ISSN: 08873585
GÖKCAN HATİCE,MONARD GERALD,SUNGUR FETHİYE AYLİN
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Contact angle of montmorillonite basal surface as determined by experimental and molecular dynamics simulation
Balkan Mineral Processing Congress, 31 Ekim 2017
KARATAŞ DENİZ,HOJİYEV RUSTAM,ÇELİK MEHMET SABRİ
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Mechanical properties of fullerene embedded silicon nanowires
ARCHIVE OF APPLIED MECHANICS, Vol. 93, Nisan 2023, s. 355-367, ISSN: 0939-1533
ERBAŞ BERKE, YARDIM SARVEN, KIRCA MESUT
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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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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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Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and applications
Frontiers Media SA, Vol. 4, Ekim 2022, ISSN: 2673-3013
MAO QİAN, ZHANG YUWEİ, NAYİR NADİRE, KOWALİK MALGORZATA, VAN DUİN ADRİ, CHANDROSS MİCHAEL
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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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Optimization of seed-induced lateral liquid beam epitaxy growth of germanium on insulator by molecular dynamics
Collaborative Conference on 3D and Materials Research (CC3DMR-2015), 15 Haziran 2015
NAYİR NADİRE, TAŞCI EMRE, ÖZYURT İREM, YERCİ SELÇUK, ERKOÇ ŞAKİR
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Near-physiological-temperature serial crystallography reveals conformations of SARS-CoV-2 main protease active site for improved drug repurposing
STRUCTURE, Vol. 29, No. 12, Aralık 2021, s. 1382, ISSN: 0969-2126
DURDAĞI SERDAR, DOĞAN BERNA, DEMİRCİ HASAN
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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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Theoretical Investigation of W(CO)6 and CO Selenization Process
Sakarya University Journal of Science, Vol. 26, No. 2, Nisan 2022, s. 283-291, ISSN: 1301-4048
NAYİR NADİRE
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Mechanical characteristics and failure behavior of puckered and buckled allotropes of antimonene nanotubes: a molecular dynamics study
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 25, Ocak 2023, ISSN: 1463-9076
ÇETİN MURAT, KIRCA MESUT
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