Hydrocarbon-stapled peptides are a class of bioactive α-helical ligands developed to target protein–protein interactions. Peptide stapling has benefited from the development of several chemical reacti
The binding of a series of hydroxamate inhibitors with gelatinase-A is examined to evaluate the viability of calculating free energies of binding, ΔGb, utilizing molecular dynamics (MD) simulations wi
Cervical cancer remains one of the leading causes of cancer-related mortality among women worldwide, particularly in low- and middle-income countries, highlighting the need for improved strategies in
#the PDB entry codes for closed and open structures used in in silico docking are 3H9V and 4WD1, respectively;aDocking ATP into closed or open structures of zfP2X4.1 with proper preparation and minimi
