Methods

We employ a "computation-oriented" workflow, often supported by in-house biophysical experiments or biological activity data from external collaborations.

Computational Modeling:

• Molecular Docking: High-throughput virtual screening and pose prediction using industry-standard software.

• Molecular Dynamics (MD):

  • Proteins & DNA: MD for atomistic simulations of protein-ligand complexes and nucleic acids.

  • Membrane Systems: MD for simulating complex lipid bilayers and permeation events.

• Structure-Based Drug Design (SBDD): Ligand optimization, pharmacophore modeling, and free energy calculations.

Biophysical Validation:

• Circular Dichroism (CD): To analyze the secondary structure of proteins and nucleic acids (including G-Quadruplexes) and to monitor conformational changes upon ligand binding.

• UV-Vis Spectroscopy: For thermal melting assays (Tm) and binding affinity studies.