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, Ocak 2020, s. 1-9, ISSN: 0022-3697
DEĞİRMENCİ ÜNAL, KIRCA MESUT
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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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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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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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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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Omicron BA.1 and BA.2 variants increase the interactions of SARS-CoV-2 spike glycoprotein with ACE2
Journal of Molecular Graphics and Modelling, Vol. 117, Aralık 2022, ISSN: 1093-3263
GÖLCÜK MERT, YILDIZ AHMET, GÜR MERT
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SARS-CoV-2 Delta Variant Decreases Nanobody Binding and ACE2 Blocking Effectivity
Journal of Chemical Information and Modeling, Vol. 62, Mayıs 2022, ISSN: 1549-9596
GÖLCÜK MERT, HACISÜLEYMAN AYSİMA, YILMAZ SEMA ZEYNEP, TAKA ELHAN, YILDIZ AHMET, GÜR MERT
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MOLECULAR DYNAMICS SIMULATIONS OF THE DYNEIN LINKER MOVEMENT
THE 12TH INTERNATIONAL SYMPOSIUM ON HEALTH INFORMATICS AND BIOINFORMATICS, 17 Ekim 2019
GÖLCÜK MERT, TAKA ELHAN, YILMAZ SEMA ZEYNEP, GÜR MERT
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Molecular dynamics simulations of site point mutations in the TPR domain of cyclophilin 40 identify conformational states with distinct dynamic and enzymatic properties
JOURNAL OF CHEMICAL PHYSICS, Vol. 148, No. 14, Nisan 2018, s. 145101, ISSN: 0021-9606
GÜR MERT, BLACKBURN ELIZABETH A, NING JIA, NARAYAN VIKRAM, BALL KATHRYN L, WALKINSHAW MALCOLM D, ERMAN BURAK
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Why protein conformers in molecular dynamics simulations differ from their crystal structures: a thermodynamic insight
TURKISH JOURNAL OF CHEMISTRY, Vol. 43, No. 2, Nisan 2019, s. 394-403, ISSN: 1300-0527
FILIPO PULLARA, WENZHI MAO, GÜR MERT
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Molecular dynamics simulations provide molecular insights into the role of HLA‐B51 in Behçet’s disease pathogenesis
Chemical Biology & Drug Design, Vol. 96, No. 1, Temmuz 2020, s. 644-658, ISSN: 1747-0277
GÜR MERT, GÖLCÜK MERT, GÜL AHMET, ERMAN BURAK
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Transition pathways of proteins explored by combining Molecular Dynamics simulations and Monte Carlo sampling of collective modes
Biophysical Society 56th Annual Meeting, Vol. 102, No. 3, 25 Şubat 2012, s. 450
GÜR MERT,MADURA JEFFRY,BAHAR İVET
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Transition pathways of Dopamine transporters explored by combining Molecular Dynamics simulations and Monte Carlo sampling of collective modes
Membrane Protein Structural Dynamics Consortium’s Annual Meeting, 1 Mayıs 2012
GÜR MERT,MADURA JEFFRY,BAHAR İVET
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Exploring the binding mechanisms of nanobodies targeting SARS-CoV-2 spike glycoprotein using molecular dynamics simulations
2021 ACS Fall Meeting., Atlanta/AMERİKA BİRLEŞİK DEVLETLERİ, 22 Ağustos 2021
GÖLCÜK MERT, HACISÜLEYMAN AYSİMA, ERMAN BURAK, YILDIZ AHMET, GÜR MERT
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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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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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Molecular dynamics simulations of adsorption of long pyrene-PEG chains on athin carbon nanotube
TURKISH JOURNAL OF CHEMISTRY, Vol. 43, No. 4, Ağustos 2019, s. 1159-1169, ISSN: 1300-0527
AKKUS PELİN DENİZ,KÜRKÇÜOĞLU LEVİTAS AYŞE ÖZGE
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