Molecular docking and MD simulations reveal protease inhibitors block the catalytic residues in Prp8 intein of
	Tác giả: Sunita Panda, Madhusmita Rout, Sarbani Mishra, Jyotirmayee Turuk, Sanghamitra Pati, Budheswar Dehury
	Xuất bản: England: Journal of biomolecular structure & dynamics , 2025
	Bộ sưu tập: NCBI
	ddc:  006.31  Thêm vào giỏ

Molecular docking and dynamics simulations revealed the potential inhibitory activity of honey-iQfood ingredients against GSK-3β and CDK5 protein targets for brain health
	Tác giả: Nor Hafizah Zakaria, Fatahiya Mohamed Tap, Ghadah Faraj Aljohani, Fadzilah Adibah Abdul Majid
	Xuất bản: England: Journal of biomolecular structure & dynamics , 2025
	Bộ sưu tập: NCBI
	ddc:  621.384152  Thêm vào giỏ

Molecular docking, dynamics simulations, and in vivo studies of gallic acid in adenine-induced chronic kidney disease: targeting KIM-1 and NGAL
	Tác giả: Momita Rani Baro, Manas Das, Leena Das, Aashis Dutta
	Xuất bản: Netherlands: Journal of computer-aided molecular design , 2025
	Bộ sưu tập: NCBI
	ddc:  523.019  Thêm vào giỏ

Molecular docking, free energy calculations, ADMETox studies, DFT analysis, and dynamic simulations highlighting a chromene glycoside as a potential inhibitor of PknG in
	Tác giả: Muharib Alruwaili, Tilal Elsaman, Maryam Musleh Althobiti, Magdi Awadalla Mohamed, Abozer Y Elderdery, Jeremy Mills, Yasir Alruwaili, Siddiqa M A Hamza, Salma Elhadi Ibrahim Mekki, Hazim Abdullah Alotaibi, Maily J Alrowily
	Xuất bản: Switzerland: Frontiers in chemistry , 2025
	Bộ sưu tập: NCBI
	ddc:  641.563837  Thêm vào giỏ

Molecular docking and molecular dynamics simulations revealed interaction mechanism of acetylcholinesterase with organophosphorus pesticides and their alternatives
	Tác giả: Jiawen Yang, Lin Chen, Shuo Wang, Bing Zhao, Ruige Wang
	Xuất bản: Germany: Archives of toxicology , 2025
	Bộ sưu tập: NCBI
	ddc:  553.453  Thêm vào giỏ

Combining QSAR techniques, molecular docking, and molecular dynamics simulations to explore anti-tumor inhibitors targeting Focal Adhesion Kinase
	Tác giả: Yuan Liu, Jian-Bo Tong, Peng Gao, Xuan-Lu Fan, Xue-Chun Xiao, Yi-Chaung Xing
	Xuất bản: England: Journal of biomolecular structure & dynamics , 2025
	Bộ sưu tập: NCBI
	ddc:  621.3132  Thêm vào giỏ

Synthesis, molecular docking and molecular dynamics simulations, drug-likeness studies, ADMET prediction and biological evaluation of novel pyrazole-carboxamides bearing sulfonamide moiety as potent
	Tác giả: İrfan Yetek, Samet Mert, Ekrem Tunca, Alpaslan Bayrakdar, Rahmi Kasımoğulları
	Xuất bản: Netherlands: Molecular diversity , 2025
	Bộ sưu tập: NCBI
	ddc:  296.11645  Thêm vào giỏ

Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies [electronic resource]
	Tác giả:
	Xuất bản: Washington, D.C. : Oak Ridge, Tenn: United States. Dept. of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy , 2020
	Bộ sưu tập: Báo, Tạp chí
	ddc:  616.028  Thêm vào giỏ