Publications by authors named "Emmanuel Oluwatobi Salawu"
The systematic design of functional peptides has technological and therapeutic applications. However, there is a need for pattern-based search engines that help locate desired functional motifs in primary sequences regardless of their evolutionary conservation. Existing databases such as The Protein Secondary Structure database (PSS) no longer serves the community, while the Dictionary of Protein Secondary Structure (DSSP) annotates the secondary structures when tertiary structures of proteins are provided.
View Article and Find Full Text PDFThe molecular structures (i.e., conformation spaces, CS) of bio-macromolecules and the dynamics that molecules exhibit are crucial to the understanding of the basis of many diseases and in the continuous attempts to retarget known drugs/medications, improve the efficacy of existing drugs, or develop novel drugs.
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- Plasmodium falciparum malaria is a major health threat, killing around 445,000 people each year, and relies on the enzyme falcipain-2 (FP2) to degrade human hemoglobin for survival.
- Research indicates that the inhibitor E64 effectively binds to FP2 and blocks its active sites, with specific amino acids in FP2 (like D170 and D234) playing critical roles in this binding process.
- The study highlights the importance of interactions such as hydrogen bonding and electrostatic forces in the design of new antimalarial drugs, which should be able to interact favorably with FP2’s polar and charged amino acids for effective inhibition.
Motivation: Programmed ribosomal frameshifting (PRF) is widely used by viruses and bacteria to produce different proteins from a single mRNA template. How steric hindrance of a PRF-stimulatory mRNA structure transiently modifies the conformational dynamics of the ribosome, and thereby allows tRNA slippage, remains elusive.
Results: Here, we leverage linear response theories and resolution-exchanged simulations to construct a structural/dynamics model that connects and rationalizes existing structural, single-molecule and mutagenesis data by resolution-exchanged structural modelling and simulations.
Receptor-binding and subsequent signal-activation of interleukin-1 beta (IL-1β) are essential to immune and proinflammatory responses. We mutated 12 residues to identify sites important for biological activity and/or receptor binding. Four of these mutants with mutations in loop 9 (T117A, E118K, E118A, E118R) displayed significantly reduced biological activity.
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