Structural Biology Research Group

Laboratory Purpose

Investigation of the functions and interactions of biopolymers from a biophysical perspective

Research Focus

Study of the physics of biopolymers

Tasks

Our laboratory's objectives include modeling snake venoms and blood proteins using molecular dynamics methods, developing methods for improving structures obtained using folding models, and searching for new models for determining biopolymer structures in silico.

 Methods 

1.     Molecular dynamics (GROMACS, AMBER, and OpenMM packages) and related methods—metadynamics, umbrella sampling, MMPBSA, and similar methods

2.     Molecular docking based on various principles (empirical potentials, generative AI)

3.     ML-folding

Materials and equipment

 Our group has access to several high-performance clusters with GPUs, which perform calculations.