Organic chemists tend to consider the conformation of compounds as a consequence of
repulsive steric interactions. In other words,“the steric effect” means “repulsive” in many …

This is a sequel to the previous Perspective “The CH–π hydrogen bond in chemistry.
Conformation, supramolecules, optical resolution and interactions involving carbohydrates” …

HIV-1 protease remains an important anti-AIDS drug target. Although it has been known that
ligand binding induces large conformational changes in the protease, the dynamic aspects …

Proteins are not static but are flexible molecules that can adopt many different
conformations. The HIV-1 protease is an important target for the development of therapies to …

Acquired immune deficiency syndrome (AIDS) is caused by the human immunodeficiency
virus (HIV), type 1 and 2. Further, the diversity in HIV-1 has given rise to many serotypes and …

HIV maturation requires multiple cleavage of long polyprotein chains into functional proteins
that include the viral protease itself. Initial cleavage by the protease dimer occurs from within …

Receptor flexibility must be incorporated into structure-based drug design in order to portray
a more accurate representation of a protein in solution. Our approach is to generate …

Accurate calculation of important thermodynamic properties, such as macromolecular
binding free energies, is one of the principal goals of molecular dynamics simulations …

Biomechanical systems share many properties with mechanically engineered systems, and
researchers have successfully employed mechanical engineering simulation software to …

The crystal structures of wild-type HIV protease (HIV PR) in the absence of substrate or
inhibitor in two related crystal forms at 1.4 and 2.15 Å resolution are reported. In one crystal …