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Illustrated view of the different conformations (colours) adopted by a flexible small molecule (Image: IRB Barcelona).

Scientists at IRB Barcelona can simulate and predict the shape of a molecule in function of its environment

Scientists at the Institute for Research in Biomedicine (IRB Barcelona) at the Barcelona Science Park hows that computer simulations can predict the shape of a molecule in function of its environment. The research results, published in Angewandte Chemies, mark a milestone for the computational design of molecules with specific shape and features for agrochemical, technological and pharmaceutical applications.


Hydrogen bonds are non-covalent forces resulting from the attraction between a slightly positive hydrogen and another electronegative atom.These bonds can be formed between two distinct molecules or between different moieties within the same molecule, and they are responsible for holding together DNA, proteins, and other macromolecules.

A study led by Modesto Orozco, head of the the Molecular Modelling and Bioinformatics Lab at the Institute for Research in Biomedicine (IRB Barcelona), published in Angewandte Chemies hows that computer simulations can quantitatively reproduce results obtained experimentally on hydrogen bond interactions between two partner moieties located within the same molecule. Moreover, the simulations can predict the shape of a molecule in function of its environment.

In biological systems, hydrogen bonds shape the identity of proteins and nucleic acids and govern their interactions. “Scientists can exploit hydrogen bonds to design drugs with high specificity for a target and also to confer a particular shape or property to a molecule,” explains Orozco, senior professor of the Faculty of Chemistry at the University of Barcelona.

Reference article: Francesco Colizzi, Adam Hospital, Sanja Zivanovic, Modesto Orozco. Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics Angew Chem (2019) DOI: 10.1002/anie.201810922

► More information IRB Barcelona website [+]