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Molecular dynamics

Structure-guided identification of a potential inhibitor targeting the VacA toxin of Helicobacter pylori

Farzana Akter, Md. Nur Islam, [ ... ], Md. Murad Hossain

In silico identification and biophysical characterization of candidate antimicrobial peptides from the Indian marine microbiome targeting multidrug-resistant ESKAPE pathogens

Sreelakshmi K. V, Nasri Thaha, Budheswar Dehury

Computational and experimental evaluation of Pisolithus arhizus metabolites targeting major efflux pumps of mastitis-associated Staphylococcus aureus

Hansa Gul, Iram Zahra, [ ... ], Lennin Garrido-Palazuelos

AI-driven molecular diversification and ligand-based optimization of macitentan derivatives targeting VEGFR1 and endothelin signaling pathways

Sümeyra Koç Sahin, Nouman Ali

Integrated in silico and in vivo larvicidal evaluation of compounds targeting juvenile hormone for malaria vector control

Eric Kibagendi Osoro, Adeniyi Ayinde Abdulwahab, [ ... ], Damilola Samuel Bodun

Identifying potential inhibitors for wild-type EGFR tyrosine kinase through a cross-talk pathway strategy and an in-silico drug repurposing method

Dorra Abdelmalek, Kawther Bedchich, [ ... ], Mohamed Sami Aifa

Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations

Muhammad Afaq Tahir, Tahir Ali Chohan, [ ... ], Khuram Ashfaq

Antioxidant, antibacterial, in vitro, and in silico α-glucosidase inhibition activities and chemical profiling of Usnea cornuta Korb

Deepa Karki, Anuraj Phunyal, [ ... ], Achyut Adhikari

Structure-based pharmacophore modeling, high-throughput screening, and molecular dynamics identify a novel DrugBank-derived HIV-1 protease inhibitor

Ali Sultan Khazaal Nazal, Amjed Majid Rashid Alrashedi, Lamia Abdultef Risan Al-Iessa, Mustafa Abdulkadhim Hussein Ali Rabeea

Integrative computational analysis of plant-derived flavonoids as inhibitors of Listeriolysin O and Internalin A in Listeria monocytogenes

Shahadul Hassan Sourav, Noimul Hasan Siddiquee, [ ... ], Imam Hossain

Biochemical and antidiabetic properties of Elaeocarpus angustifolius Blume: In vitro, In vivo, and In silico insights

Sabina Panth, Rojina Devkota, [ ... ], Achyut Adhikari

Size-dependent mechanical performance and defect sensitivity in T4,4,4-graphyne nanosheets: A comprehensive multi-parameter investigation

Yanping Fu, Linlin Zhang, Jie Zhang

Atomistic insight into Al-Mg friction stir welding process via molecular dynamics simulation

Van-Thuc Nguyen, Van Huong Hoang, [ ... ], Van Thanh Tien Nguyen

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