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Protein structure

Computational prediction of binding affinity and structural impact of three Pakistani SARS-CoV-2 spike RBD variants on human ACE2 interaction

Muhammad Usama, Muhammad Azeem, Ghulam Mustafa

Identification of autophagy-related key biomarkers in caerulein induced acute pancreatitis: In silico and in vivo study

Xinzhuang Shen, Jie Yao, [ ... ], Yongming Huang

Identification of polyphenols as novel neuropilin-1 cendR pocket inhibitors to block SARS-CoV-2 entry and enhance variant resistance

Farid Ataya, Abir Alamro, Amani Alghamdi, Dalia Fouad

Computational modelling of the equine arteritis virus GP5/M Dimer: Implications for immune evasion and virulence

Michael Veit, Anna Karolina Matczuk

In silico design of novel recombinant antigens containing immunologically relevant regions of wild-type and escape mutant variants of HBsAg

Yeshwas Abite Workneh, Desye Melese Sisay, [ ... ], Tesfaye Sisay Tessema

Comparative analysis of the diversity within the B. bronchiseptica fimX locus

Tracy L. Nicholson, Sarah M. Shore

A novel mRNA-based multiepitope vaccine candidate against Cryptosporidium hominis and Cryptosporidium parvum employing reverse-vaccinology and immunoinformatics approaches

Ahmad Abdullah Mahdeen, Imam Hossain, [ ... ], Sajedul Islam

Integrative computational, synthetic, experimental evaluation of targeted inhibitors against matrix metalloproteinase-9: Toward precision modulation of proteolytic activity

Zainab Ahmed Rashid, Dima A. Sabbah, [ ... ], Sanaa K. Bardaweel

QuPepFold: A python package for hybrid quantum-classical protein folding simulations with CVaR-optimized VQE

Akshay Uttarkar, Vidya Niranjan, Amit Saxena, Vinay Kumar

Pathogenic KRAS variants disrupt structure and dynamics: Insights from integrated computational analyses

Saqib Ishaq, Aizaz Ali, [ ... ], Amin Ullah

Exploring the toxicological mechanisms of Benzo[a]anthracene (BaA) exposure in lung adenocarcinoma (LUAD) via network toxicology, machine learning, and multi-dimensional bioinformatics analysis

Zhiyao Shi, Zhiyong Fang, [ ... ], Xixing Wang

Proteomic profiling of a Sporobolomyces yeast reveals global responses to UV-B–induced oxidative stress

Ranko Gacesa, Raymond Chung, [ ... ], Paul F. Long

MAGIN-GO: Protein function prediction based on dual graph neural networks and gene ontology structure

Runxin Li, Wentao Xie, [ ... ], Wei Peng

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