Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules
K Haider, DJ Huggins - Journal of chemical information and …, 2013 - ACS Publications
Intermolecular interactions in the aqueous phase must compete with the interactions
between the two binding partners and their solvating water molecules. In biological systems …
between the two binding partners and their solvating water molecules. In biological systems …
Exploring the drug resistance of HCV protease
Hepatitis C virus (HCV) currently affects several million people across the globe. One of the
major classes of drugs against HCV inhibits the NS3/4A protease of the polyprotein chain …
major classes of drugs against HCV inhibits the NS3/4A protease of the polyprotein chain …
Molecular dynamics study on drug resistance mechanism of HCV NS3/4A protease inhibitor: BI201335
J Fu, J Wei - Molecular Simulation, 2015 - Taylor & Francis
Hepatitis C virus (HCV) infection is a serious threat to global health. NS3 serine protease is
one of the most advanced HCV drug targets. However, the high mutation rate makes many …
one of the most advanced HCV drug targets. However, the high mutation rate makes many …
Comprehending renin inhibitor's binding affinity using structure-based approaches
G Subramanian, SN Rao - Bioorganic & medicinal chemistry letters, 2013 - Elsevier
The performance of several structure-based design (SBD) approaches in predicting the
binding affinity of diverse small molecule inhibitors co-crystallized to human renin was …
binding affinity of diverse small molecule inhibitors co-crystallized to human renin was …