Department of Chemistry



Group Objective: to predict and elucidate biomacromolecular structure via computational methods, especially Monte Carlo and molecular dynamics simulations.

Current Projects:

  • Monte Carlo Simulations of Model Antibody Loops
  • Comparative Modelling of alpha-tocopherol transfer protein
  • Efficient generation of low-energy folded states of a model protein
  • Modelling of Photosystem I

In general, we perform molecular modelling of small and large molecules. We apply pattern recognition and classification algorithms to problems of chemical interest (e.g. quantitative-structure activity relationships (QSAR); comparative molecular field analysis (CoMFA)). Collaborative efforts are underway on a variety of QSAR studies of both chemical and drug-related interest.

Positions available for MSc students in Chemistry or Biotechnology

Research Projects for CHEM/BTEC 4F90/4F91 students

  • Flexibility Assessments of Peptide Loops
  • CoMFA Modelling of Sulfoxides
  • Serum Amyloid A - Conformations and Three dimensional Potential Fields
  • Conformations of Porphyrin Cu2+ - Free Base Heterodimers

Dept. of Chemistry
Brock University
1812 Sir Isaac Brock Way
St. Catharines, ON
Canada, L2S 3A1
Tel: (905) 688-5550 x3406

Administrative Assistant:
Marie Harris

Razvan Simionescu