Combined DFT and MD simulation studies of protein stability on imidazolium–water (ImH<sup>+</sup>W<sub>n</sub>) clusters with aromatic amino acids
Kandhan Palanisamy, Muthuramalingam Prakash, V. Rajapandian
Abstract
The hydrated clusters of protonated imidazole (ImH<sup>+</sup>) can induce protein denaturation through various kinds of monovalent interactions such as cation<bold>···</bold>π (stacking), N–H⋯π (T-shaped) and water-mediated O–H⋯O H-bonds.
Topics & Concepts
ChemistryStability (learning theory)Computational chemistryAmino acidCrystallographyBiochemistryMachine learningComputer scienceAdvanced Chemical Physics StudiesInorganic Fluorides and Related CompoundsCrystallography and molecular interactions