Advanced Materials Engineering and Modelling Group

 

Research activity of the  molecular modeling  group concentrates on the development of new computational methods for application in materials science and biotechnology, theoretical design of molecular materials and modeling of molecular mechanisms of chemical processess. In particular:

  • derivation of nonempirical methods for efficient and accurate evaluation of components of interaction energies including  excited systems
  • development and application of methods for studies on molecular interactions in systems requiring the multireference description with particular emphasis on interactions of transition metals with organic molecules
  • analysis of the physical nature of intermolecular interactions in molecular complexes,  enzyme active sites with reactants and inhibitors, etc.
  • applications of Cumulative Atomic Multipole Moments (CAMM) in precise modeling of molecular charge distribution, conformational analysis,  collecting CAMM database for biopolymer  building blocks
  • development of new direct methods for predicting the catalytic or inhibitory activity of the molecular environment and modelling molecular mechanisms of enzyme catalytic activity, characterization of the static and dynamic properties of optimal catalysts for chemical reactions and design of potential inhibitors
  • theoretical studies of structure and thermodynamic properties of compounds including transition metals
  • search for structure-activity relations in biomolecules
  • studies on the stepwise solvation of molecular anions
Academic Staff

Graduate students

Undergraduate students

Former group members and coworkers:

 

Organized events:

Co-organized events:

The MMQC Group, November 2005