Cutting-edge Bioinformatics strategies for synthesizing Cyclotriazadisulfonamide (CADA) analogs in next-Generation HIV therapies by Jay Gabriel B. Larga, Wrynan T. Munabirul, Abu Tayab Moin, Md Maisum Sarwar Jyoti, Mst Sanjida Nasrin, Minhaz Abdullah Al Mueid, Abdul Ahad, Anwar Parvez, Mst Sabrina Yeasmin, Rupali M. Barhate, Rajesh B. Patil, Margel C. Bonifacio

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Discovering broad-spectrum inhibitors for SARS-CoV-2 variants: a cheminformatics and biophysical approach targeting the main protease by Safar M. Alqahtani

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Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics sim... by Zefang Huang, Yuankai Hong, Yiqun Cui, Huiying Guo, Yan Long, Jinshao Ye

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Structural bioinformatics for rational drug design by Soroush Mozaffari, Agnethe Moen, Che Yee Ng, Gerry A.F. Nicolaes, Kanin Wichapong

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Engineering and design of a COF-coated probe for the detection and removal of flumequine and enrofloxacin antibiotics in foodstuffs: a molecular dynamics simulation approach by Alireza Nakhaei, Heidar Raissi, Maryam Alaei, Farzaneh Farzad

Subjects: “…Classical molecular dynamics simulation…”
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Mechanism and Characterization of Bicomponent-Filler-Reinforced Natural Rubber Latex Composites: Experiment and Molecular Dynamics (MD) by Zhipeng Feng, Hongzhou Zhu, Bo Hu, Huabin Chen, Yong Yan

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Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental Approach by Mohammad Sadegh Sadeghi Googheri, Davide Campagnol, Paolo Ugo, Samira Hozhabr Araghi, Najmeh Karimian

Subjects: “…molecular dynamics simulations…”
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Molecular Dynamics Simulation to Study the Oil/Water Interfacial Behavior of Nanoemulsions Stabilized by Different Emulsifiers by YANG Yishuang, XIONG Housheng, XIE Xin’an, LI Pan, DU Bing, LI Lu

Subjects: “…molecular dynamics simulation; octenyl succinic anhydride-modified starch; tween-80/span-80; lecithin; interfacial behavior; nanoemulsion…”
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A strategy to improve the adsorption capacity of OPs-dye pollutants from the aqueous environment using adsorbents based on 2D transition metal carbides (V2CTx) by Ali Bina, Heidar Raissi

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Exploring novel and potent glycogen synthase kinase-3β inhibitors through systematic drug designing approach by Shabir Ahmad Ganai, Suma Mohan, Shahid Ahmad Padder

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Design, Expression, and Inhibitory Effects of Antagonistic Single-Chain Platelet-Derived Growth Factor on Lung Cancer Cells by Salim Alhafyan

Subjects: “…: platelet-derived growth factor; pdgf; antagonist; cancer; molecular dynamics simulation; receptor dimerization; escherichia coli expression; mtt assay.…”
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Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2 by Amr S. Abouzied, Saad Alqarni, Kareem M. Younes, Sanad M. Alanazi, Dana M. Alrsheed, Rawabi K. Alhathal, Bader Huwaimel, Akram M. Elkashlan

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Based on theoretical design simultaneous analysis of multiple neonicotinoid pesticides in beeswax by deep eutectic solvents extraction combined with UHPLC-MS/MS by Guodong Mu, Sha Yan, Fei Pan, Haitao Xu, Xu Jing, Xiaofeng Xue

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Impact of pathogenic mutations of the GLUT1 glucose transporter on solute carrier dynamics using ComDYN enhanced sampling [version 2; peer review: 2 approved, 1 approved with reser... by K. Anton Feenstra, Akiko Higuchi, Kei Yura, Sanne Abeln, Halima Mouhib

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A Real-Time Human Pose Measurement System for Human-In-The-Loop Dynamic Simulators by Nicola Giulietti, Davide Todesca, Marco Carnevale, Hermes Giberti

Subjects: “…Human-In-The-Loop dynamic simulators…”
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Drug Target Investigation of <i>N</i>-<i>p</i>-Coumaroyl-<i>N</i>’-Caffeoylputrescine, a Naturally-Occurring Alkaloid Derived from <i>Saxifraga tangutica</i> by Chuang Liu, Jun Dang, Minchen Wu

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