THE ELUCIDATION OF ENZYMATIC-REACTION MECHANISMS BY COMPUTER-SIMULATION - HUMAN-IMMUNODEFICIENCY-VIRUS PROTEASE CATALYSIS

The first step in the catalytic mechanism of HIV protease is analyzed using combined quantum-mechanical/classical molecular dynamics simulat ions of the enzyme dimer with substrate in water. Several mechanistic questions can be answered from simulated atomic trajectories, which ar e in agreement with the available experimental data. (C) 1998 Elsevier Science B.V.