Nitric oxide (NO) is an important signaling molecule that is involved in a wide range of
physiological and pathological events in biology. Metal coordination chemistry, especially …

Human Cytochrome P450 (CYP) enzymes constitute a superfamily of membrane-bound
hemoproteins that are responsible for the metabolism of a wide variety of clinically …

Metalloenzymes catalyze a variety of reactions using a limited number of natural amino
acids and metallocofactors. Therefore, the environment beyond the primary coordination …

Cytochrome P450 enzymes (P450s) are broadly distributed among living organisms and
play crucial roles in natural product biosynthesis, degradation of xenobiotics, steroid …

Enzymes are complex biological catalysts and are critical to life. Most oxidations of
chemicals are catalyzed by cytochrome P450 (P450, CYP) enzymes, which generally utilize …

The Molecular Mechanics/Poisson− Boltzmann Surface Area (MM/PBSA) and the Molecular
Mechanics/Generalized Born Surface Area (MM/GBSA) methods calculate binding free …

Metalloporphyrins are widely used throughout the biosphere, and of these heme (iron
protoporphyrin IX, Figure 1) is one of the most abundant and widely used. Heme shuttles …

A novel and robust automated docking method that predicts the bound conformations of
flexible ligands to macromolecular targets has been developed and tested, in combination …

P450BM3 (CYP102A1), a fatty acid hydroxylase from Bacillus megaterium, has been
extensively studied over a period of almost forty years. The enzyme has been redesigned to …

The cytochromes P450 constitute a large family of cysteinato-heme enzymes, 1-9 are
present in all forms of life (plants, bacteria, and mammals), and play a key role in the …