• Overview

    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.

    One of the key new features of MOLARIS-XG is its ability to estimate absolute protein stability, and to optimize protein stability, by iteratively selecting the most beneficial mutations of the target protein. MOLARIS-XG also provides a way to refine artificial enzymes by selecting the most effective mutations. These abilities are based in part on a coarse-grained (CG) model with a specialized selection of optimal dielectric constants for the self-energy and charge–charge interactions.

    Please visit our Flintbox website for more information about the technology and potential licensing opportunities.

    Arieh Warshel is part of the exhibition project "Sketches of Science" by Volker Steger(Photo by: Volker Steger)
  • Licensing Molaris-XG

    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 Mr. N. Traitler. He will coordinate the licensing and and billing for you.

    STEP 2: Upon receipt of a valid signed license agreement, the Lab will forward to you the USC payment center link. We ONLY accept credit card payment via the USC Dornsife web payment portal.

    STEP 3: Upon receipt of payment, program access will be granted by FTP.

    Available Licenses

    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)

    The official reference manual that includes many practical examples can be downloaded here...

    To download a short kickstart manual for the more experienced user click here...

    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 examples provided within may be downloaded from our tar archive.

  • Chemsol Software

    ChemSol, current version 2.1, is designed for the calculation of solvation energies by using the Langevin Dipole model of the solvent and ab-initio calculations. Apart from the stand-alone version ChemSol can also be used online.

    Download ChemSol here . . .

    Download the ChemSol reference manual here.

    QCFF/SOL Software

    QCFF/SOL has been used extensively in studies of spectroscopic and conformational properties of molecules in solution and proteins. Some of it's features include Quantum Mechanical calculations of solvated conjugated molecules, normal modes analysis, electronic spectra (UV and CD) studies, Resonance Raman of biological cofactors in protein, charge transfer states in solution and in molecular crystals, photochemical and redox properties, and conducting polymers.

    QCFF/pi - QCFF functions can be automatically executed inside the MOLARIS software. See the QCFF manual as well as a demo on how to run it.

    Please contact Dr. Zhen Tao Chu to receive further instructions for the download and installation of QCFF/SOL.