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Molecular dynamics

Investigating Pb2 CAP-binding domain inhibitors from marine bacteria for targeting the influenza A H5N1

Taha A. Kumosani, Aymn T. Abbas, [ ... ], Esam I. Azhar

Mechanism of Radix Bupleuri and Hedysarum Multijugum Maxim drug pairs on liver fibrosis based on network pharmacology, bioinformatics and molecular dynamics simulation

Lefei Yu, Pan Yu, Yongchang Cao, Weiya Cao

Secondary metabolites of Alternaria alternate appraisal of their SARS-CoV-2 inhibitory and anti-inflammatory potentials

Fatma A. Moharram, Reham R. Ibrahim, [ ... ], Mohamed S. Mady

Investigation of biometabolites and novel antimicrobial peptides derived from promising source Cordyceps militaris and effect of non-small cell lung cancer genes computationally

Muhammad Afzal, Mai Abdel Haleem A. Abusalah, [ ... ], Kirnpal Kaur Banga Singh

Influences of pulsed electric field parameters on cell electroporation and electrofusion events: Comprehensive understanding by experiments and molecular dynamics simulations

Sujun Qu, Qiang Ke, [ ... ], Shuheng Huang

Moroccan natural products for multitarget-based treatment of Alzheimer’s disease: A computational study

Fatima Zahra Guerguer, Amal Bouribab, [ ... ], Samir Chtita

Identification of novel cyclin-dependent kinase 4/6 inhibitors from marine natural products

Abhijit Debnath, Rupa Mazumder, Anil Kumar Singh, Rajesh Kumar Singh

Fracture-healing effects of Rhizoma Musae ethanolic extract: An integrated study using UHPLC-Q-Exactive-MS/MS, network pharmacology, and molecular docking

Jian Zhang, Wanyan Shen, [ ... ], Lina Luo

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

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