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Macromolecular structure analysis

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

Identification of core therapeutic targets for Monkeypox virus and repurposing potential of drugs: A WEB prediction approach

Huaichuan Duan, Quanshan Shi, [ ... ], Hubing Shi

A percolation theory analysis of continuous functional paths in protein sequence space affirms previous insights on the optimization of proteins for adaptability

Brian J. Miller

Computational investigation of naturally occurring anticancer agents in regulating Hedgehog pathway proteins

Renu Pai, Divijendranatha Reddy Sirigiri, Rajyalakshmi Malempati, Saisha Vinjamuri

Systematic analysis of the relationship between fold-dependent flexibility and artificial intelligence protein structure prediction

Neshatul Haque, Jessica B. Wagenknecht, Brian D. Ratnasinghe, Michael T. Zimmermann

Role of ruscogenin extracted from Radix Ophiopogon Japonicus in antagonizing 5-hydroxytryptamine and dopamine receptors through computational screening

Suya Ma, Yongmei Liu

Carotenoid composition and sequestration in cassava (Manihot esculentum Crantz) roots

Margit Drapal, Tatiana M. Ovalle Rivera, Luis Augusto Becerra Lopez-Lavalle, Paul D. Fraser

Integrated virtual screening and MD simulation study to discover potential inhibitors of mycobacterial electron transfer flavoprotein oxidoreductase

Kaleem Arshad, Jahanzab Salim, [ ... ], Nazia Kanwal

Computational analysis of the deleterious non-synonymous single nucleotide polymorphisms (nsSNPs) in TYR gene impacting human tyrosinase protein and the protein stability

Wei Fan, Heng Li Ji, [ ... ], Yasmeen Shakir

Systemic analysis shows that cold exposure modulates triglyceride accumulation and phospholipid distribution in mice

Isabella James, Raghav Jain, [ ... ], Samuel Furse

Direct activation of HSF1 by macromolecular crowding and misfolded proteins

Oliver Simoncik, Vlastimil Tichy, [ ... ], Petr Muller

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