Models of molecular dynamics are important tools in the study of biological molecules. Understanding how molecules interact can lead to better predictions of conformational transitions and protein folding, substrate (drug) binding, and binding of proteins to DNA. Current models, however, lack sufficient computational load to efficiently study properties of biopolymers.
Researchers at Arizona State University have designed an efficient algorithm for calculating the thermodynamics of biopolymers in aqueous solution. SolvMol performs calculations of the free energy of polar solvation of a molecule defined by coordinates of its atoms or atomic groups and a set of partial charges. In this way, the program provides results in better agreement with the known biomolecular database.
- Protein discovery
- Drug interactions
- Gene expression
Benefits and Advantages