Output details

Enzyme millisecond conformational dynamics do not catalyze the chemical step

This paper addresses an important question of how enzymes catalyze their reactions. We have investigated a highly controversial issue of whether the intrinsic dynamics of proteins makes significant contributions to enzyme catalysis. We have introduced a novel theoretical and computational approach that allowed simulations of such dynamical coupling on relevant timescales. As a model system, we have investigated a molecular basis for the catalytic effect in adenylate kinase enzyme. The provided insights can be used in computational design of new, highly efficient artificial enzymes. The paper has attracted major interest in the community and initiated numerous experimental and theoretical studies.