Introduction: Molecular dynamics (MD) simulations can provide not only plentiful dynamical
structural information on biomacromolecules but also a wealth of energetic information …

Entropy of binding constitutes a major, and in many cases a detrimental, component of the
binding affinity in biomolecular interactions. While the enthalpic part of the binding free …

Protein kinases are major drug targets, but the development of highly-selective inhibitors
has been challenging due to the similarity of their active sites. The observation of distinct …

Abstract Programmed death-1 (PD-1) is a potent inhibitory receptor of T cells which binds to
two different ligands, namely PD-L1 and PD-L2, and upon binding, it inhibits T cell …

Acquired cardiac long QT syndrome (LQTS) is a frequent drug-induced toxic event that is
often caused through blocking of the human ether-á-go-go-related (hERG) K+ ion channel …

Abnormalities in the human Nav1. 5 (hNav1. 5) voltage-gated sodium ion channel (VGSC)
are associated with a wide range of cardiac problems and diseases in humans. Current …

Many direct-acting antiviral agents (DAAs) that selectively block hepatitis C virus (HCV)
replication are currently under development. Among these agents is Daclatasvir, a first-in …

Replication of the SARS-CoV-2 genome is a fundamental step in the virus life cycle and
inhibiting the SARS-CoV2 replicase machinery has been proven recently as a promising …

Binding site identification and druggability evaluation are two essential steps in structure-
based drug design. A druggable binding site tends to have high binding affinity to drug-like …

Abstract The 5-Hydroxytryptamine (5HT)-2A receptor, a key target in psychoactive drug
development, presents significant challenges in the design of selective compounds. Here …