Ohcanbohtosat - "molecular dynamics"

Inhibition of α-, β- and γ-carbonic anhydrases from the pathogenic bacterium Vibrio cholerae with aromatic sulphonamides and clinically licenced drugs - a joint docking/molecular dynamics study Dahkki Alessandro Bonardi, Alessio Nocentini, Sameh Mohamed Osman, Fatmah Ali Alasmary, Tahani Mazyad Almutairi, Dalal Saied Abdullah, Paola Gratteri, Claudiu T. Supuran

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In-Silico Mining of the Toxins Database (T3DB) towards Hunting Prospective Candidates as ABCB1 Inhibitors: Integrated Molecular Docking and Lipid Bilayer-Enhanced Molecular Dynamics Study Dahkki Mahmoud A. A. Ibrahim, Khlood A. A. Abdeljawaad, Alaa H. M. Abdelrahman, Peter A. Sidhom, Ahmed M. Tawfeek, Gamal A. H. Mekhemer, Mohamed K. Abd El-Rahman, Eslam Dabbish, Tamer Shoeib

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In-silico study MM/GBSA binding free energy and molecular dynamics simulation of some designed remdesivir derivatives as the inhibitory potential of SARS-CoV-2 main protease Dahkki Maryam Abbasi, Mahboubeh Mansourian, Afsaneh Arefi Oskouie, Salman Taheri, Karim Mahnam

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In silico identification of novel SARS-COV-2 2'-O-methyltransferase (nsp16) inhibitors: structure-based virtual screening, molecular dynamics simulation and MM-PBSA approaches Dahkki Mahmoud A. El Hassab, Tamer M. Ibrahim, Sara T. Al-Rashood, Amal Alharbi, Razan O. Eskandrani, Wagdy M. Eldehna

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Identification of novel and potent dual-targeting HDAC1/SPOP inhibitors using structure-based virtual screening, molecular dynamics simulation and evaluation of in vitro and in vivo antitumor activity Dahkki Yingxue Yang, Shutong Chen, Qinghua Wang, Miao-Miao Niu, Yuanqian Qu, Yang Zhou

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Quantitative Structure-activity Relationship

Fáttát: “…alzheimer's disease, molecular dynamics, anti-inflammatory, fractal dimension, natural compounds, coffee…”
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Dendrimers Fundamentals and Applications

Fáttát: “…cancer, composites, gene therapy, targeted therapy, molecular dynamics, interface…”
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Novel dual-targeting inhibitors of NSD2 and HDAC2 for the treatment of liver cancer: structure-based virtual screening, molecular dynamics simulation, and in vitro and in vivo biological activity evaluations Dahkki Xing Jin, Yuting Wang, Jing Chen, Miaomiao Niu, Yang Yang, Qiaoxuan Zhang, Guangyu Bao

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Multi-target potential of Indian phytochemicals against SARS-CoV-2: A docking, molecular dynamics and MM-GBSA approach extended to Omicron B.1.1.529. Dahkki Jency Roshni, R. Vaishali, KS Ganesh, N. Dharani, Khalid J. Alzahrani, Hamsa Jameel Banjer, Ali H. Alghamdi, Abdulrahman Theyab, Shiek SSJ Ahmed, Shankargouda Patil

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Anti-Alopecia Activity of Coumarin Derivatives Isolated from <i>Merremia peltata</i> Leaves and Computational Study of Their Binding to Androgen Receptors Using Molecular Docking and Molecular Dynamic Simulation Dahkki Syawal Abdurrahman, Ruslin Ruslin, Aliya Nur Hasanah, Mus Ifaya, Resmi Mustarichie

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Metallic Glasses Properties and Processing

Fáttát: “…tribocorrosion, friction, plasticity, molecular dynamics simulation, mechanical property, mechanical behavior…”
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Synthesis and toxicity assessment of Fe3O4 NPs grafted by ∼ NH2-Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation Dahkki Rahime Eshaghi Malekshah, Bahareh Fahimirad, Mohammadreza Aallaei, Ali Khaleghian

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Discovery of Klotho peptide antagonists against Wnt3 and Wnt3a target proteins using combination of protein engineering, protein-protein docking, peptide docking and molecular dynamics simulations Dahkki Shaher Bano Mirza, Ramin Ekhteiari Salmas, M. Qaiser Fatmi, Serdar Durdagi

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Modified coptisine derivatives as an inhibitor against pathogenic Rhizomucor miehei, Mycolicibacterium smegmatis (Black Fungus), Monkeypox, and Marburg virus by molecular docking and molecular dynamics simulation-based drug design approach Dahkki Shopnil Akash, Arafat Hossain, Nobendu Mukerjee, Nobendu Mukerjee, Md. Moklesur Rahman Sarker, Md. Moklesur Rahman Sarker, Mohammad Firoz Khan, Md. Jamal Hossain, Mohammad A. Rashid, Ajoy Kumer, Arabinda Ghosh, Darwin A. León-Figueroa, Joshuan J. Barboza, Bijaya Kumar Padhi, Ranjit Sah, Ranjit Sah, Ranjit Sah

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Arylamines QSAR-Based Design and Molecular Dynamics of New Phenylthiophene and Benzimidazole Derivatives with Affinity for the C111, Y268, and H73 Sites of SARS-CoV-2 PLpro Enzyme Dahkki Gianfranco Sabadini, Marco Mellado, César Morales, Jaime Mella

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New Genetic Bomb Trigger: Design, Synthesis, Molecular Dynamics Simulation, and Biological Evaluation of Novel BIBR1532-Related Analogs Targeting Telomerase against Non-Small Cell Lung Cancer Dahkki Haytham O. Tawfik, Anwar A. El-Hamaky, Eman A. El-Bastawissy, Kirill A. Shcherbakov, Alexander V. Veselovsky, Yulia A. Gladilina, Dmitry D. Zhdanov, Mervat H. El-Hamamsy

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2D-silica ring interactions with alpha olefin sulphonate (AOS) surfactant under AOS/water system using molecular dynamic simulation / Nik Salwani Md Azmi... [et al.] Dahkki Md Azmi, Nik Salwani, Abu Bakar, Noor Fitrah, Megat Abdullah, Megat Ariff, Abd Latif, Abd Hafiz, Tengku Mohd, Tengku Amran

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Challenges in Computational Enzymology

Fáttát: “…molecular dynamics…”
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Identifying non-nucleoside inhibitors of RNA-dependent RNA-polymerase of SARS-CoV-2 through per-residue energy decomposition-based pharmacophore modeling, molecular docking, and molecular dynamics simulation Dahkki Shahkaar Aziz, Muhammad Waqas, Tapan Kumar Mohanta, Sobia Ahsan Halim, Aqib Iqbal, Amjad Ali, Asaad Khalid, Ashraf N. Abdalla, Ajmal Khan, Ahmed Al-Harrasi

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In Silico Prediction of New Inhibitors for Kirsten Rat Sarcoma G12D Cancer Drug Target Using Machine Learning-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulation Approaches Dahkki Amar Ajmal, Muhammad Danial, Maryam Zulfat, Muhammad Numan, Sidra Zakir, Chandni Hayat, Khulood Fahad Alabbosh, Magdi E. A. Zaki, Arif Ali, Dongqing Wei

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