Ohcanbohtosat - "molecular dynamics"

Relating Molecular Dynamics Simulations to Functional Activity for Gly-Rich Membranolytic Helical Kiadin Peptides Dahkki Tomislav Rončević, Matko Maleš, Yogesh Sonavane, Filomena Guida, Sabrina Pacor, Alessandro Tossi, Larisa Zoranić

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Structure and Glass Transition Temperature of Amorphous Dispersions of Model Pharmaceuticals with Nucleobases from Molecular Dynamics Dahkki Ctirad Červinka, Michal Fulem

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Molecular Insights Into the Gating Kinetics of the Cardiac hERG Channel, Illuminated by Structure and Molecular Dynamics Dahkki Zheng Zequn, Lian Jiangfang

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Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study Dahkki Etienne Gaines, Devis Di Tommaso

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Repurposing of Oxicam Derivatives to Inhibit NDM-1: Molecular Docking and Molecular Dynamic Simulation Studies Dahkki Pshtiwan Gharib Ali, Twana Mohsin Salih

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In silico screening and molecular dynamics simulations toward new human papillomavirus 16 type inhibitors Dahkki Nima Razzaghi-Asl, Sahar Mirzayi, Karim Mahnam, Vahed Adhami, Saghi Sepehri

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Inhibition of acetylcholinesterase by two genistein derivatives: kinetic analysis, molecular docking and molecular dynamics simulation Dahkki Jiansong Fang, Ping Wu, Ranyao Yang, Li Gao, Chao Li, Dongmei Wang, Song Wu, Ai-Lin Liu, Guan-Hua Du

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Structure dynamics and solvation of HIV-1 protease wildtype complexed with inhibitors by molecular dynamic simulations Dahkki Kitiyaporn Wittayanarakul

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Potential anti-colon cancer agents: Molecular modelling, docking, pharmacokinetics studies and molecular dynamic simulations Dahkki Auwal Salisu Isa, Adamu Uzairu, Umar Mele Umar, Muhammad Tukur Ibrahim, Abdullahi Bello Umar, Iqrar Ahmad

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Design, synthesis, molecular docking, and molecular dynamic studies of novel quinazoline derivatives as phosphodiesterase 7 inhibitors Dahkki Afaf A. El-Malah, Magdy M. Gineinah, Maan T. Khayat, Anfal S. Aljahdali, Marwa M. Safar, Marwa M. Safar, Hadeel A. Almazmumi, Roaa M. Khinkar

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Functional and structural insights revealed by molecular dynamics simulations of an essential RNA editing ligase in Trypanosoma brucei. Dahkki Rommie E Amaro, Robert V Swift, J Andrew McCammon

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Molecular Dynamics Simulations of Voltage Gated Cation Channels: Insights on Voltage-Sensor Domain Function and Modulation Dahkki Lucie eDelemotte, Lucie eDelemotte, Michael L. Klein, Mounir eTAREK

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Identification of Drug Combination Therapies for SARS-CoV-2: A Molecular Dynamics Simulations Approach Dahkki Abdel-Halim H, Hajar M, Hasouneh L, Abdelmalek SMA

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Exploring the mechanism of action of licorice in the treatment of COVID-19 through bioinformatics analysis and molecular dynamics simulation Dahkki Jun-Feng Cao, Jun-Feng Cao, Yunli Gong, Mei Wu, Xingyu Yang, Li Xiong, Shengyan Chen, Zixuan Xiao, Yang Li, Lixin Zhang, Wang Zan, Xiao Zhang

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Exploring the Mechanism of Asiatic Acid against Atherosclerosis Based on Molecular Docking, Molecular Dynamics, and Experimental Verification Dahkki Zhihao Wu, Luyin Yang, Rong Wang, Jie Yang, Pan Liang, Wei Ren, Hong Yu

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Dexibuprofen amide derivatives as potential anticancer agents: synthesis, in silico docking, bioevaluation, and molecular dynamic simulation Dahkki Ashraf Z, Mahmood T, Hassan M, Afzal S, Rafique H, Afzal K, Latip J

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Searching for Natural Aurora a Kinase Inhibitors from Peppers Using Molecular Docking and Molecular Dynamics Dahkki Paweł Siudem, Łukasz Szeleszczuk, Katarzyna Paradowska

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Design, Synthesis, Evaluation and Molecular Dynamics Simulation of Dengue Virus NS5-RdRp Inhibitors Dahkki Keli Zong, Wei Li, Yijie Xu, Xu Zhao, Ruiyuan Cao, Hong Yan, Xingzhou Li

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Evaluation of the IKKβ Binding of Indicaxanthin by Induced-Fit Docking, Binding Pose Metadynamics, and Molecular Dynamics Dahkki Mario Allegra, Marco Tutone, Luisa Tesoriere, Alessandro Attanzio, Giulia Culletta, Anna Maria Almerico

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Homology modeling, molecular dynamics, and virtual screening of NorA efflux pump inhibitors of Staphylococcus aureus Dahkki Bhaskar BV, Babu TMC, Reddy NV, Rajendra W

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