Computational simulation to predict the shape of a molecule according to its environment
Hydrogen bonds are non-covalent electrostatic attraction forces between a hydrogen atom with lightly positive charge and an electro-negative atom. These bonds can appear between two different molecules or between different parts of the same molecule, and are the forces that keep the DNA, proteins and other macromolecules together.
Hydrogen bonds are non-covalent electrostatic attraction forces between a hydrogen atom with lightly positive charge and an electro-negative atom. These bonds can appear between two different molecules or between different parts of the same molecule, and are the forces that keep the DNA, proteins and other macromolecules together.
A new study states that computational simulation in the hydrogen bond interaction between two areas in the same molecule is able to quantitatively reproduce the obtained results in an experimental way. Also, described simulations can predict the shape of a molecule depending on its environment. The new study, published in the journal Angewandte Chemie, has been carried out by the group led by Modesto Orozco, professor from the Department of Biochemistry and Molecular Biomedicine of the Faculty of Chemistry of the UB, head of the Molecular Modelling and Bioinformatics Lab of IRB Barcelona and member of the platform Bioinformatics Barcelona (BIB).
These results mark a milestone in the computational design of molecules with specific traits for agrochemical, technological and pharmaceutical applications.