The interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the Monte Carlo simulation. In this paper we present quantitative results of Monte Carlo calculations of potential energies of ...

objective: druggability of a target protein depends on the interacting micro-environment between the target protein and drugs. therefore, a precise knowledge of the interacting micro-environment between the target protein and drugs is requisite for drug discovery process. to understand such micro-environment, we performed in silico interaction analysis between a human target protein, dipeptidyl...