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Computational chemistry

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

In silico characterization of bioactive phytochemicals as antivirals targeting the reovirus σ1 protein for inhibiting σ1-mediated host cell entry

Eitu Dey, Shipon Dey, [ ... ], Md. Monirul Islam

Comparative unfolding of the Trp-cage miniprotein in anionic and cationic surfactants

Osita Sunday Nnyigide, Haewon Byeon, Uchenna Esther Okpete

In silico pharmacological analysis of Tinospora cordifolia compounds targeting African swine fever virus B175L

Kasuni Karunarathne, Saumya Poorni, [ ... ], Lakmal Ranathunga

Anti-inflammatory and immunomodulatory potential of lignans from Artemisia cina: Integrated quantum, docking, and cytokine expression studies

Montserrath Abigail León Flores, Jocelyn Maza López, [ ... ], Rosa Isabel Higuera-Piedrahita

Inhibitory effects of mycosubtilin on proliferation of colon cancer SW480 cells

Jun Yang, Qiong Wu, [ ... ], Jinyu Li

In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations

Guoqiang Bian, Yuanbin Zhang, [ ... ], Chenjun Hu

In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations

Jian Zhang, Beibei Zhang, Haisong Feng, Chongxiao Sheng

Study on hydration characteristics and micromechanical properties of illite based on molecular dynamics

Mian Li, Zhangping Yan, [ ... ], Xin Tang

Hydrazone-schiff base derivatives of 4-(tert-butyl)benzoic acid as potent enzyme inhibitors: In vitro α-amylase, α-glucosidase, tyrosinase inhibition and computational studies

Imen Zghab, Sajjad Ahmad, [ ... ], Momin Khan

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