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Biochemical simulations

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

Metastatic melanoma: An integrated analysis to identify critical regulators associated with prognosis, pathogenesis and targeted therapies

Zeinab Chaharlashkar, Yousof Saeedi Honar, [ ... ], Effat Alizadeh

Warming accelerated phosphorus release from the sediment of Lake Chaohu during the decomposition of algal residues: A simulative study

Jiayu Hu, Qiong Zhao, [ ... ], Hongbin Yin

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

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

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

Dongheon Lee, Jong-il Choi

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

Virtual screening and molecular dynamics simulations identify repurposed drugs as potent inhibitors of Histone deacetylase 1: Implication in cancer therapeutics

Mohammed Alrouji, Sabina Yasmin, [ ... ], Anas Shamsi

Nature’s defense against emerging neurodegenerative threats: Dynamic simulation, PCA, DCCM identified potential plant-based antiviral lead targeting borna disease virus nucleoprotein

Noimul Hasan Siddiquee, Md. Ifteker Hossain, [ ... ], Abir Hossain

Comprehensive characterization of high-risk coding and non-coding single nucleotide polymorphisms of human CXCR4 gene

Bonoshree Sarkar, Muhammad Safiul Alam Mondal, [ ... ], Atiqur Rahman

Unveiling Cathepsin B inhibition with repurposed drugs for anticancer and anti-Alzheimer’s drug discovery

Mohammed Alrouji, Sabina Yasmin, [ ... ], Anas Shamsi

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

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

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

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