Forcefield development

Development of new approaches to the analysis of ring shapes in organic molecules and the description of electronic distribution (atomic charges) and halogen bonding in the framework of forcefield model for rapid estimation of intra- and intermolecular interaction energies in molecular mechanics, molecular dynamics and docking methods

Forcefield is a model and a set of parameters for theoretical description of intra- and intermolecular interactions. It is used for rapid estimation of interaction energies, in particular, in the molecular mechanics, molecular dynamics and docking methods. Many interaction types (halogen bonding, π-cation interactions) and elements (boron, transition metals) are not yet handled properly in existing forcefields.

We develop new approaches to the analysis of ring shapes in organic molecules and the description of electronic distribution (atomic charges) and halogen bonding.