Ohcanbohtosat - "molecular dynamics"

An understanding of coronavirus and exploring the molecular dynamics simulations to find promising candidates against the Mpro of nCoV to combat the COVID-19: A systematic review Dahkki Madhur Babu Singh, Ritika Sharma, Durgesh Kumar, Pankaj Khanna, Mansi, Leena Khanna, Vinod Kumar, Kamlesh Kumari, Akanksha Gupta, Preeti Chaudhary, Neha Kaushik, Eun Ha Choi, Nagendra Kumar Kaushik, Prashant Singh

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Interactions of selected cardiovascular active natural compounds with CXCR4 and CXCR7 receptors: a molecular docking, molecular dynamics, and pharmacokinetic/toxicity prediction study Dahkki Hussam Aly Sayed Murad, Thamer Mohammed Ahmed Alqurashi, Mostafa Aly Hussien

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Mechanistic Elucidation of Activation/Deactivation Signal Transduction within Neurotensin Receptor 1 Triggered by 'Driver Chemical Groups' of Modulators: A Comparative Molecular Dynamics Simulation Dahkki Xun Lu, Xinchao Shi, Jigang Fan, Mingyu Li, Yuxiang Zhang, Shaoyong Lu, Guanghuan Xu, Ziqiang Chen

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Mechanisms underlying the therapeutic effects of cinobufagin in treating melanoma based on network pharmacology, single-cell RNA sequencing data, molecular docking, and molecular dynamics simulation Dahkki Jiansheng Yang, Chunchao Cheng, Zhuolin Wu

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Binding selectivity analysis of new delhi metallo-beta-lactamase-1 inhibitors using molecular dynamics simulations: Exploring possibilities for decoding antimicrobial drug resistance Dahkki Shafiul Haque, Faraz Ahmad, Darin Mansor Mathkor, Hatim Makhdoom, Ayman K. Johargy, Hani Faidah, Ahmad O. Babalghith, Naif A. Jalal, Zain Alhindi, Farkad Bantun

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Advances in Colloid Science

Fáttát: “…nanoparticles, nanomaterials, chitosan, antimicrobial resistance, molecular dynamics, nanostructures…”
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Charge Transport in DNA - Insights from Simulations Dahkki Wolter, Mario

Fáttát: “…Molecular Dynamics…”
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Exploring novel natural compound-based therapies for Duchenne muscular dystrophy management: insights from network pharmacology, QSAR modeling, molecular dynamics, and free energy calculations Dahkki Mohd Saeed, Ashanul Haque, Ambreen Shoaib, Syed Mohd Danish Rizvi

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Identification of mIDH1 R132C/S280F Inhibitors from Natural Products by Integrated Molecular Docking, Pharmacophore Modeling and Molecular Dynamics Simulations Dahkki Weitong Zhang, Hailong Bai, Yifan Wang, Xiaorui Wang, Ruyi Jin, Hui Guo, Huanling Lai, Yuping Tang, Yuwei Wang

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Docking-Based Virtual Screening and Molecular Dynamics Simulations of Quercetin Analogs as Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors of <i>Mycobacterium tuberculosis</i> Dahkki Dian Ayu Eka Pitaloka, Dwi Syah Fitra Ramadhan, Arfan, Lidya Chaidir, Taufik Muhammad Fakih

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Exploring the mechanism of Alisma orientale for the treatment of pregnancy induced hypertension and potential hepato-nephrotoxicity by using network pharmacology, network toxicology, molecular docking and molecular dynamics simulation Dahkki Yilin Liao, Yiling Ding, Ling Yu, Cheng Xiang, Mengyuan Yang

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Benchmarking docking, density functional theory and molecular dynamics studies to assess the aldose reductase inhibitory potential of Trigonella foenum-graecum compounds for managing diabetes-associated complications Dahkki Mohammed Albratty, Neelaveni Thangavel, Balakumar Chandrasekaran, Abdulkarim M. Meraya, Hassan Ahmad Alhazmi, Sankar Muthumanickam, Pandi Boomi, Natarajan Boopala Bhagavan, Safaa F. Saleh

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Anti-Melanogenic Activity of Ethanolic Extract from <i>Garcinia atroviridis</i> Fruits Using In Vitro Experiments, Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Dahkki Aman Tedasen, Anchalee Chiabchalard, Tewin Tencomnao, Kenshi Yamasaki, Hideyuki J. Majima, Atthaphong Phongphithakchai, Moragot Chatatikun

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The depsidones from marine sponge-derived fungus Aspergillus unguis IB151 as an anti-MRSA agent: Molecular docking, pharmacokinetics analysis, and molecular dynamic simulation studies Dahkki Dian Handayani, Ibtisamatul Aminah, Purnawan Pontana Putra, Andani Eka Putra, Dayar Arbain, Herland Satriawan, Mai Efdi, Ismail Celik, Trina Ekawati Tallei

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Unveiling Moroccan Nature's Arsenal: A Computational Molecular Docking, Density Functional Theory, and Molecular Dynamics Study of Natural Compounds against Drug-Resistant Fungal Infections Dahkki Imane Yamari, Oussama Abchir, Hassan Nour, Meriem Khedraoui, Bouchra Rossafi, Abdelkbir Errougui, Mohammed Talbi, Abdelouahid Samadi, MHammed El Kouali, Samir Chtita

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Discovery of AI-2 Quorum Sensing Inhibitors Targeting the LsrK/HPr Protein-Protein Interaction Site by Molecular Dynamics Simulation, Virtual Screening, and Bioassay Evaluation Dahkki Yijie Xu, Chunlan Zeng, Huiqi Wen, Qianqian Shi, Xu Zhao, Qingbin Meng, Xingzhou Li, Junhai Xiao

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Rare Earth Elements Emerging Advances, Technology Utilization, and Resource Procurement

Fáttát: “…molecular dynamics…”
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Uncertainty Quantification and Model Calibration

Fáttát: “…kinetics, molecular dynamics, thermodynamics, fault detection, materials science…”
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Transport of Fluids in Nanoporous Materials Dahkki Suresh K. Bhatia (Ed.)

Fáttát: “…molecular dynamics…”
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Controlled Release of Doxorubicin from the Drug Delivery Formulation Composed of Single-Walled Carbon Nanotubes and Congo Red: A Molecular Dynamics Study and Dynamic Light Scattering Analysis Dahkki Anna Jagusiak, Katarzyna Chlopas, Grzegorz Zemanek, Pawel Wolski, Tomasz Panczyk

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