Molecular Dynamics (MD) Simulation for Biomolecular & Material Systems
Advanced Molecular Dynamics (MD) simulations for biomolecules and materials, including custom force field development for metalloproteins and metal–ligand systems. From atomic-level insights to predictive modeling.
TSLab provides advanced Molecular Dynamics (MD) simulation services for both biomolecular systems and materials science applications. We help researchers and industry partners understand structure, dynamics, stability, and interactions at the atomic scale using state-of-the-art computational methods and high-performance computing.
Our expertise covers everything from proteins and nucleic acids to complex materials and hybrid bio-inorganic systems.
What We Can Simulate
Biomolecular Systems
- Proteins & enzymes
- Metalloproteins
- Protein–ligand complexes
- DNA / RNA systems
- Membrane proteins
- Drug–target interactions
- Protein–protein interactions
Material Systems
- Nanomaterials
- Polymers
- Crystalline & amorphous materials
- Metal–organic frameworks (MOFs)
- Surfaces & interfaces
- Battery & energy materials
We are capable of working with small to large-scale systems, including solvated environments, membrane environments, and multi-component systems.
Custom Force Field Development
One of our core strengths is the ability to:
One of our core strengths is the ability to:
- Develop and parameterize custom force fields
- Model metal–ligand coordination systems
- Parameterize metalloproteins
- Handle non-standard residues and cofactors
- Validate parameters using quantum mechanical (QM) calculations
This capability is critical for systems where standard force fields are insufficient, especially for transition metals and complex coordination environments.
Contact
Jl. Tamalate 3 no. 136 Makassaar
thl.sc.lab@gmail.com
6282333331270