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Molecular dynamics

Predicting the polyspecificity of aminoacyl-tRNA synthetase for non-canonical amino acids using molecular dynamics simulation and MM/PBSA

Dongheon Lee, Jong-il Choi

In silico drug repurposing at the cytoplasmic surface of human aquaporin 1

Aled R. Lloyd, Karl Austin-Muttitt, Jonathan G. L. Mullins

Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri, Mohammad G. Al-Thiabat, [ ... ], Bilal Harieth Alrimawi

Correlation analysis between micro and macro indicators of high modulus modified asphalt for asphalt pavement

Jiarong Wang, Zhengqi Zhang, Zhongnan Tian

Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation

Muhammad Yasir, Jinyoung Park, [ ... ], Wanjoo Chun

Structure-based virtual screening of Trachyspermum ammi metabolites targeting acetylcholinesterase for Alzheimer’s disease treatment

Mohammed Sakib Musa, Md. Tahsinul Islam, [ ... ], Sumon Ganguli

Heterologous expression, purification, and biochemical characterization of protease 3075 from Cohnella sp. A01

Fatemeh Hashemi Shahraki, Narges Evazzadeh, Saeed Aminzadeh

In silico exploration of potent flavonoids for dengue therapeutics

Anuraj Phunyal, Achyut Adhikari, Jhashanath Adhikari Subin

Integration of pharmacophore-based virtual screening, molecular docking, ADMET analysis, and MD simulation for targeting EGFR: A comprehensive drug discovery study using commercial databases

Abdullah R. Alanzi, Ashaimaa Y. Moussa, [ ... ], Ijaz Ali

Deep learning based predictive modeling to screen natural compounds against TNF-alpha for the potential management of rheumatoid arthritis: Virtual screening to comprehensive in silico investigation

Tasnia Nabi, Tanver Hasan Riyed, Akid Ornob

Elucidating the monoamine oxidase B inhibitory effect of kaurene diterpenoids from Xylopia aethiopica: An in silico approach

Funmilayo Gladys Famuyiwa, Rajesh B. Patil, [ ... ], Kolade Olatubosun Faloye

Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations

Mahmoud A. A. Ibrahim, Doaa G. M. Mahmoud, [ ... ], Mohamed-Elamir F. Hegazy

Auto QSAR-based active learning docking for hit identification of potential inhibitors of Plasmodium falciparum Hsp90 as antimalarial agents

Thato Matlhodi, Lisema Patrick Makatsela, [ ... ], Fortunate Mokoena

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