Ohcanbohtosat - "molecular dynamics"

Molecular dynamics simulation of Fe-NO2 At-alpha mangostin as radiopharmaceutical model for detection of fatty acid synthase in cancer Dahkki N Elly Rosilawati, Muhamad Yusuf, Achmad Hussein S. Kartamihardja, Shaharum Samsuddin, Muchtaridi Muchtaridi

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Virtual Screening, Molecular Dynamics, and Mechanism Study of Homeodomain-Interacting Protein Kinase 2 Inhibitor in Renal Fibroblasts Dahkki Xinlan Hu, Yan Wu, Hanyi Ouyang, Jiayan Wu, Mengmeng Yao, Zhuo Chen, Qianbin Li

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Structure of a Cyclic Peptide as an Inhibitor of <i>Mycobacterium tuberculosis</i> Transcription: NMR and Molecular Dynamics Simulations Dahkki Filia Stephanie, Usman Sumo Friend Tambunan, Krzysztof Kuczera, Teruna J. Siahaan

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Synthesis of Novel Bis-Coumarin Derivatives as Potential Acetylcholinesterase Inhibitors: An In Vitro, Molecular Docking, and Molecular Dynamics Simulations Study Dahkki Zhila Zare-Akbari, Ladan Edjali, Moosa Eshaghi

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Structural insights and molecular dynamics into the inhibitory mechanism of a Kunitz-type trypsin inhibitor from Tamarindus indica L Dahkki Amanda Fernandes de Medeiros, Beatriz Blenda Pinheiro de Souza, Lucas Pinheiro Coutinho, Aline Melro Murad, Paula Ivani Medeiros dos Santos, Norberto de Kássio Vieira Monteiro, Elizeu Antunes dos Santos, Bruna Leal Lima Maciel, Ana Heloneida de Araújo Morais

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An Analysis Based on Molecular Docking and Molecular Dynamics Simulation Study of Bromelain as Anti-SARS-CoV-2 Variants Dahkki Trina Ekawati Tallei, Trina Ekawati Tallei, Fatimawali, Fatimawali, Afriza Yelnetty, Rinaldi Idroes, Diah Kusumawaty, Talha Bin Emran, Talha Zahid Yesiloglu, Wolfgang Sippl, Shafi Mahmud, Taha Alqahtani, Ali M. Alqahtani, Saeed Asiri, Mohammed Rahmatullah, Rownak Jahan, Md. Arif Khan, Ismail Celik

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Virtual screening for potential inhibitors of Mcl-1 conformations sampled by normal modes, molecular dynamics, and nuclear magnetic resonance Dahkki Glantz-Gashai Y, Meirson T, Reuveni E, Samson AO

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Comparative analysis of the stability features of human alpha-defensins as candidates for the future COVID-19 therapy through molecular dynamics Dahkki Taufik Muhammad Fakih, Dwi Syah Fitra Ramadhan, Arfan

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Probing mutation-induced conformational transformation of the GTP/M-RAS complex through Gaussian accelerated molecular dynamics simulations Dahkki Huayin Bao, Wei Wang, Haibo Sun, Jianzhong Chen

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In Silico Searching for Alternative Lead Compounds to Treat Type 2 Diabetes through a QSAR and Molecular Dynamics Study Dahkki Nicolás Cabrera, Sebastián A. Cuesta, José R. Mora, Luis Calle, Edgar A. Márquez, Roland Kaunas, José Luis Paz

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Protein Binding of Lapatinib and Its N- and O-Dealkylated Metabolites Interrogated by Fluorescence, Ultrafast Spectroscopy and Molecular Dynamics Simulations Dahkki Inmaculada Andreu, Inmaculada Andreu, Emilio Lence, Concepción González-Bello, Cristobalina Mayorga, M. Consuelo Cuquerella, M. Consuelo Cuquerella, Ignacio Vayá, Ignacio Vayá, Miguel A. Miranda, Miguel A. Miranda

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In silico Analysis, Molecular Docking, Molecular Dynamic, Cloning, Expression and Purification of Chimeric Protein in Colorectal Cancer Treatment [Erratum] Dahkki Dana H, Mahmoodi Chalbatani G, Gharagouzloo E, Miri SR, Memari F, Rasoolzadeh R, Zinatizadeh MR, Kheirandish Zarandi P, Marmari V

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Structural Changes Due to Antagonist Binding in Ligand Binding Pocket of Androgen Receptor Elucidated Through Molecular Dynamics Simulations Dahkki Sugunadevi Sakkiah, Rebecca Kusko, Bohu Pan, Wenjing Guo, Weigong Ge, Weida Tong, Huixiao Hong

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Molecular Dynamics Study of Human MTHFR Wild-Type and A222V Mutant-Type: A Computational Approach Dahkki Michael Resta Surya Yanuar, Dita Maria Virginia, Enade Perdana Istyastono

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Novel N-Arylmethyl-aniline/chalcone hybrids as potential VEGFR inhibitors: synthesis, biological evaluations, and molecular dynamic simulations Dahkki Hesham Haffez, Nosaiba A. Elsayed, Marwa F. Ahmed, Samar S. Fatahala, Eman F. Khaleel, Rehab Mustafa Badi, Eslam B. Elkaeed, Mahmoud A. El Hassab, Sherif F. Hammad, Wagdy M. Eldehna, Nicolas Masurier, Radwan El-Haggar

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Combining Molecular Dynamics Simulations and Biophysical Characterization to Investigate Protein-Specific Excipient Effects on Reteplase during Freeze Drying Dahkki Suk Kyu Ko, Gabriella Björkengren, Carolin Berner, Gerhard Winter, Pernille Harris, Günther H. J. Peters

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HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR Dahkki Francesca Ferrari, Maicol Bissaro, Simone Fabbian, Jessica De Almeida Roger, Stefano Mammi, Stefano Moro, Massimo Bellanda, Mattia Sturlese

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In Silico Study to Identify New Antituberculosis Molecules from Natural Sources by Hierarchical Virtual Screening and Molecular Dynamics Simulations Dahkki Vinícius de S. Pinto, Janay S. C. Araújo, Rai C. Silva, Glauber V. da Costa, Jorddy N. Cruz, Moysés F. De A. Neto, Joaquín M. Campos, Cleydson B. R. Santos, Franco H. A. Leite, Manoelito C. S. Junior

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2D-QSAR, Docking, Molecular dynamics simulations with the MM/GBSA approaches against Grave's disease and PTPN22 Dahkki Emmanuel Israel Edache, Adamu Uzairu, Paul Andrew Mamza, Gideon Adamu Shallangwa

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High Throughput Virtual Screening and Molecular Dynamics Simulation for Identifying a Putative Inhibitor of Bacterial CTX-M-15 Dahkki Shazi Shakil, Syed M. Danish Rizvi, Nigel H. Greig

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