In Silico Studies of Small Molecule Interactions with Enzymes Reveal Aspects of Catalytic Function.

ABSTRACT: Small molecules, such as solvent, substrate, and cofactor molecules, are key players in enzyme catalysis. Computational methods are powerful tools for exploring the dynamics and thermodynamics of these small molecules as they participate in or contribute to enzymatic processes. In-depth knowledge of how small molecule interactions and dynamics influence protein conformational dynamics and function is critical for progress in the field of enzyme catalysis. Although numerous computational studies have focused on enzyme-substrate complexes to gain insight into catalytic mechanisms, transition states and reaction rates, the dynamics of solvents, substrates, and cofactors are generally less well studied. Also, solvent dynamics within the biomolecular solvation layer play an important part in en

SUBMITTER: Verma R 

PROVIDER: S-EPMC6241538 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature