MOLDESIGNX

Molecular Discovery through Computer Aided Intelligent Design

Novel techniques and methodologies for simulating the dynamic behavior of molecules and molecular systems.

Computational approaches for predicting protein structures, protein-ligand interactions, and rational drug design.

Computational techniques for predicting the binding affinity and specificity of ligands to target proteins.

Development and validation of software packages, algorithms, and tools for molecular modeling and simulation.

Applications of molecular modeling and simulation techniques in the design and characterization of materials with tailored properties.

Visualization techniques and data analysis methods for interpreting molecular structures and simulation results.