Analyses and Interactive visualizations of the structures, functions and actions of biomolecules including molecular surface computation, and protein-ligand interface and protein-ligand docking where the ligand could a small compound, a nucleic acid, membrane and other proteins, written in C++/Qt/openGL/GLSL with more than 125,000 lines of codes. In addition to Qt, the only external library needed is GSL everything else is coded from the scratch.
Features
- The accurate and robust computation of molecular surface of both interiors and exteriors with no modifications to atomic radius and no restart
- Qt/OpenGL/GLSL, SSE and parallel computation
- Rigorous processing of PDB structure files
- Structural clustering
- Best fitting of helix to helical curves
- Novel sheet representation that best catches both geometrical and physical properties
- Protein-ligand interfaces in terms of SES-derived properties where the ligand could be a small compound, a nucleic acid, membranes and other proteins
Project Samples
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