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MOLARIS-XG, developed by Dr. Warshel and his team, 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 transition, ion transfer and optical properties, and QM/MM capacity. This is important for new drug efficacy and a more efficient chemical process. It is used heavily in computational enzymology, rational enzyme design, and drug discovery, as well as fundamental biophysical chemistry research.
Molaris XG provides tools to compute:
Molaris XG embodies decades of Warshel’s pioneering contributions to computational biophysics. It is not simply a simulation tool—it incorporates the foundational Enzyme Catalysis, Protein Energetics, Mutation Effects, Ligand Binding, and Reaction Mechanisms.
It remains a premier platform for enzyme design, biophysics, and drug mechanism research.
Quick comparison of commonly used molecular simulation and enzyme modeling packages — strengths, typical modeling level, and best use cases.
| Software | Core Strength | Modeling Level | Best For |
|---|---|---|---|
| Molaris XG | Mechanistic enzymology, EVB, PDLD, coarse-grained mutational scanning and analysis. | Multiscale (EVB, PDLD, QM/MM) | Enzyme catalysis studies, protein energetics and mutation optimization |
| Amber | All-atom molecular dynamics with advanced force fields and extensive tools | Classical MD (with QM/MM options) | Biomolecular MD, binding and conformational sampling, free energy methods |
| CHARMM | Highly extensible MD and biomolecular modeling framework with many specialized modules | Classical MD (with QM/MM support) | Complex system modeling and force-field customization/method development |
| GROMACS | High performance, optimized MD engine focused on speed and parallel performance | Classical MD | Large-scale MD, high-throughput or speed-critical simulations |
All Molaris-XG licensing agreements are fixed-term contracts with a duration of five years.
| User | Academic | Commercial | Includes Upgrades |
|---|---|---|---|
| Single User | $1,000 | $35,000 * | Yes |
| Department License | $5,000 | Yes | |
| University License | $20,000 | $5,000 | |
| 8-hr Support | $1,800 | $1,800 |
* Base Rates (exclusive of re-distribution rights)
We recommend combining the manuals with the study of Professor Warshel's book "Computer modeling of chemical Reactions in Enzymes and Solutions" in a hands-on excerise with the demo simulations provided by the MOLARIS-XG software. The book is available via Amazon
The Academic License, requires a license to have a valid student/faculty ID and email address. The license will have unlimited, on-line access to the executable program. The Academic pricing will be the same for all institutions (including USC). Individuals requesting a license for personal/non-commercial use who do not qualify for Academic pricing must pay for a Commercial License.
STEP 1: Sign a non-exclusive license agreement. To obtain a copy of the license, please click the link to USC Stevens Center for Innovation. They will coordinate the licensing and and billing for you. All Molaris-XG licensing agreements are fixed-term contracts with a duration of five years.
STEP 2: Upon receipt of payment, program access will be granted by FTP.
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