Description:
- Computational enzymology
- Computer modeling of chemical reactions
- Chemical design
Abstract
Developed by Nobel Laureate Arieh Warshel, MOLARIS-XG is a suite of powerful software programs for simulating the key functional properties of proteins, including catalytic power, folding energy, redox properties, drug binding, pKa’s, conformational transitions, ion transfer and optical properties, as well as advanced QM/MM capacity.
The MOLARIS-XG software program includes the current versions of the POLARIS and ENZYMIX software programs and the recent CG Model. One of the key new features of the program is its ability to estimate absolute protein stability, as well as its unique ability to optimize protein stability by iteratively selecting the most beneficial mutations of the target protein. MOLARIS-XG provides a way to refine artificial enzymes by selecting the most effective mutations. These abilities are based in part on coarse-grained (CG) model with a specialized selection of optimal dielectric constants for the self-energy and charge–charge interactions. It is also based on the powerful EVB (Empirical Valence Bond) and the paradynamics approach.
Benefit
- Computer modeling of chemical reactions in enzymes and solutions
- Studies of spectroscopic and conformational properties of molecules in solution
- Application to develop new drugs, better solar cells, and more efficient chemical properties
Market Application
Advancements in fields ranging from medicine to fuel cell technology are largely brought about by improvements in rational chemical and enzyme design. Software and computer modeling therefore can have a significant impact in research and technology development.
Stage of Development
- Available for non-exclusive licensing
- More information available here