One of the major problems in the use of enzymes in the industry is their instability under strict process conditions. As the use of organic solvents in industries for hydrophobic substrate solubility or the suppression of water-dependent reactions has become inevitable, the need to engineer enzymes to accommodate the varying solvent conditions and high substrate...
The current study demonstrates the significant progress made in computational enzymology and exemplifies the power and advantages of employing CPMD simulations in characterizing enzyme mechanisms. Here Acetylcholinesterase inhibitors such as Rivastigmine, Physostigmine, Neostigmine, and Edrophonium binding mechanisms were explored through the metadynamics approach. (In Preparation)
Enzyme engineering is a highly sophisticated and time intensive process. In order to complement in-vitro studies and streamline the screening process for the selection of enzyme variants, in-silico analyses provide a suitable platform, as various steps can be efficiently automated with little to no burden on time and resources. In this study, we provide a...
