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Macromolecular structure analysis

Design and in silico evaluation of an mRNA vaccine against HTLV-1 using AI-driven reverse vaccinology approaches

Nadia Seifi, Navid Nezafat, Mohammad Soroosh Hajizade, Manica Negahdaripour

Computational investigation of African natural products as Helicobacter pylori shikimate kinase inhibitors

Hari Ram Sharma Paudel

Effect of HIV-1 subtype-specific Tat protein polymorphisms on Tat-TAR interaction

Alnara Zhamalbekova, Mahmoud A. A. Ibrahim, Peter A. Sidhom, Syed Hani Abidi

Novel benzofuran/pterostilbene hybrids trigger programmed cell death and impair migration in CRC cells

Angie Herrera-Ramírez, Rubén Becerra-Quintana, Andrés F. Yepes, Wilson Cardona-Galeano

Featuring the application of biochemistry in dental practice through a self-directed assignment: A descriptive study

Nazlee Sharmin, Ava K. Chow

Phytochemicals from Astragalus zederbaueri as Acetylcholinesterase Inhibitors for Alzheimer’s Therapy

Saman Asghar, Muhammad Umer Khan, [ ... ], Abida Khan

Network pharmacology and integrative bioinformatics analyses identify PDE1A as a key target of pirfenidone in idiopathic pulmonary fibrosis

Jing Wu, Haseeb Khaliq, [ ... ], Xue Yi

A common network of residue-residue contacts underlies interactions between peptides and HLA class II complex

Alexander E. Kister, Dmitry R. Leshchiner, Ilya Kister

Identification of neuronatin as a SERCA2b regulin-like protein and assessment of its aggregation propensity via coarse grained simulations

Omar Ben Mariem, Lara Coppi, [ ... ], Maurizio Crestani

Text encryption through bio-inspired DNA and RNA sequencing

Omar Fitian Rashid, Safa Ahmed Abdulsahib, Humam Al-Shahwani

Synthesis of substituted biphenyls and in vitro evaluation of antimicrobial and anti-biofilm activities supported by in silico ADMET prediction

Saad Alghamdi, Ahmed Hassen Shntaif, Yasser Hussein Issa Mohammed

Benchmarking free energy calculations: Analysis of single and double mutations across two simulation software platforms for two protein systems

Shivani Gupta, Qinfang Sun, Ronald M. Levy

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

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