The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …

Ab initio molecular dynamics (MD) allows realistic simulations to be performed without
adjustable parameters. In recent years, the technique has been used on an increasing …

Books dealing with the mechanisms of enzymatic reactions were written a generation ago.
They included volumes entitled Bioorganic Mechanisms, I and II by TC Bruice and SJ …

The V82F/I84V double mutation is considered as the key residue mutation of the HIV-1
protease drug resistance because it can significantly lower the binding affinity of protease …

During the past 100 years ligand binding has been described via two basic rationales. Emil
Fisher first proposed in 1894 the lock and key rationale1 to describe ligandrreceptor binding …

Seven proton transfers in five steps participate in a catalytic turnover of an aspartic protease.
The Rosetta Stone for elucidating their role is a low-barrier hydrogen bond that holds the two …

Low-barrier hydrogen bonds (LBHBs) are a special type of short hydrogen bond (HB) that is
characterized by the equal sharing of a hydrogen atom. The existence and catalytic role of …

Publisher Summary This chapter focuses on the progress and the current state of
structure/function correlations of biomolecules. One of the primary goals of modern …

The complementary spatial relationship between fullerene C60 and the hydrophobic cavity
region of the human immunodeficiency virus (HIV) protease, which houses the active site of …

A recent 13C NMR experiment (Smith et al. Nature Struct. Biol. 1996, 3, 946− 950) on the
Asp 25-Asp25 'dyad in pepstatin A/HIV-1 protease measured two separate resonance lines …