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Molecular dynamics

Investigation of the inhibitory potential of secondary metabolites isolated from Fernandoa adenophylla against Beta-glucuronidase via molecular docking and molecular dynamics simulation studies

Abdur Rauf, Rahaf Ajaj, [ ... ], Dorota Formanowicz

2D-QSAR-guided design of potent carbamate-based inhibitors of acetylcholinesterase

Meriem Khedraoui, El Mehdi Karim, [ ... ], Samir Chtita

Integrating in vitro and in silico approaches for exploring antidiabetic potential of dimethyl and thiomethyl indolinone derivatives

Kashif Ali, Ahmed A. Elhenawy, [ ... ], Rahul G. Ingle

Design, optimization, and ADMET evaluation of S11a-0000168202: A promising LIMK1 inhibitor for gastric cancer treatment

Guojun Li, Jionghuang Chen, Rui Chen, Weihua Yu

Drug delivery process simulation—Quantifying the conformation dynamics of paclitaxel and cremophor EL

Mafiz Uddin, Dennis Coombe

Unraveling potential EGFR kinase inhibitors: Computational screening, molecular dynamics insights, and MMPBSA analysis for targeted cancer therapy development

Muhammad Naseem Khan, Umar Farooq, [ ... ], Sara Khan

Anti-cancer activity elucidation of geissolosimine as an MDM2-p53 interaction inhibitor: An in-silico study

Md. Al-Amin, Rehnuma Tanjin, [ ... ], Sumi Akter

Protective function of the voltage-gated potassium channel Kv11.3 in a mouse model of cardiac ischemia/reperfusion injury

Hayato Sasaki, Kazuki Otake, [ ... ], Nobuya Sasaki

Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein

Mei-Yu Jin, Hao Yu, [ ... ], Hui Liang

Mechanistic insights into Alpha-Synuclein binding to P2RX7: A molecular dynamic and docking study

Mukesh Kumar, Kanchan Singh, [ ... ], Mohini Saini

In silico studies provide new structural insights into trans-dimerization of β₁ and β₂ subunits of the Na⁺, K⁺-ATPase

Gema Ramírez-Salinas, Liora Shoshani, [ ... ], Marlet Martínez-Archundia

Molecular simulation-based investigation of thiazole derivatives as potential LasR inhibitors of Pseudomonas aeruginosa

Snigdha Bhardwaj, Kandasamy Nagarajan, [ ... ], Mohd Adnan Kausar

Taurine is a potential therapy for rheumatoid arthritis via targeting FOXO3 through cellular senescence and autophagy

Qingcong Zheng, Rongjie Lin, [ ... ], Weihong Xu

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