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Macromolecular structure analysis

In silico identification of novel ligands targeting stress-related human FKBP5 protein in mental disorders

Ovinuchi Ejiohuo, Donald Bajia, Joanna Pawlak, Aleksandra Szczepankiewicz

Deciphering the structural consequences of R83 and R152 methylation on DNA polymerase β using molecular modeling

Amit Srivastava, Haitham Idriss, [ ... ], Dirar Homouz

Comparative analysis of protein expression between oesophageal adenocarcinoma and normal adjacent tissue

Ben Nicholas, Alistair Bailey, [ ... ], Paul Skipp

Combatting antibiotic resistance in Gardnerella vaginalis: A comparative in silico investigation for drug target identification

Rabbia Riaz, Kanwal Khan, Saltanat Aghayeva, Reaz Uddin

The binding modes of brazilin and hematein from Caesalpinia sappan L. to Cutibacterium acnes lipase: Simulation studies

Maneenuch Pengsawang, Borvornwat Toviwek, [ ... ], Prapasiri Pongprayoon

Untargeted lipidomic analysis of metabolic dysfunction-associated steatohepatitis in women with morbid obesity

Laia Bertran, Jordi Capellades, Sonia Abelló, Cristóbal Richart

Identifying novel inhibitors against drug-resistant mutant CYP-51 Candida albicans: A computational study to combat fungal infections

Saadia Jabeen, Muhammad Umer Khan, [ ... ], Qurban Ali

Changes in the distribution of the tear film lipid layer after intensive pulsed light combined with meibomian gland expression in patients with meibomian gland dysfunction

Yongwoo Lee, Sung Woo Lee, [ ... ], Chul Young Choi

Molecular screening and dynamics simulation reveal potential phytocompounds in Swertia chirayita targeting the UspA1 protein of Moraxella catarrhalis for COPD therapy

Md. Moin Uddin, Md. Shydhur Rahman Chowdhury, [ ... ], M. Nazmul Hoque

Immunoinformatic evaluation for the development of a potent multi-epitope vaccine against bacterial vaginosis caused by Gardnerella vaginalis

Hamid Motamedi, Saeed Shoja, Maryam Abbasi

Drug target affinity prediction based on multi-scale gated power graph and multi-head linear attention mechanism

Shuo Hu, Jing Hu, [ ... ], Xin Xu

Evaluating the structure-based virtual screening performance of SARS-CoV-2 main protease: A benchmarking approach and a multistage screening example against the wild-type and Omicron variants

Noha Galal, Botros Y. Beshay, [ ... ], Tamer M. Ibrahim

Cloning and bioinformatics analysis of key gene ShOMT3 of podophyllotoxin biosynthesis pathway in Sinopodophyllum hexandrum

Wei Liu, Haona Gao, [ ... ], Dongxue Yin

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