You are here

Q-CHEM INC

Company Information
Address
1226 VINE ST
MC KEES ROCKS, PA 15136-2957
United States


https://www.q-chem.com

Information

UEI: MXPESVR9KFE7

# of Employees: 8


Ownership Information

HUBZone Owned: No

Socially and Economically Disadvantaged: No

Woman Owned: No



Award Charts




Award Listing

  1. Multiscale ab initio QM/MM and Machine Learning Methods for Accelerated Free Energy Simulations

    Amount: $620,586.00

    Q-Chem is a state-of-the-art commercial computational quantum chemistry software program that has aided about 60,000 users in their modeling of molecular processes in a wide range of disciplines, incl ...

    SBIRPhase II2023Department of Health and Human Services National Institutes of Health
  2. Quantum Chemistry Methods for Rational Drug Design

    Amount: $247,909.00

    Project Summary A scalable computational quantum mechanics method for non-covalent protein-ligand interactions will be developed based on "extended" symmetry-adapted perturbation theory (XSAPT), a cub ...

    SBIRPhase I2023Department of Health and Human Services National Institutes of Health
  3. Scalable Fast Algorithms for Computational Quantum Chemistry using STRUMPACK

    Amount: $249,251.00

    Development of novel molecular materials for catalysis and energy storage is enhanced by leveraging facts discovered through computer simulations. However, the errors inherent in even the best density ...

    SBIRPhase I2022Department of Energy
  4. Algorithmic improvements in large scale polarizable QM/MM simulations

    Amount: $1,257,393.00

    Project Summary Modeling of chemical reactivity in heterogeneous environments such as protein pockets and complex solvents is an essential part of a drug discovery workflow. However, such modeling is ...

    SBIRPhase II2022Department of Health and Human Services National Institutes of Health
  5. New Theory and Ontologies for Quantum Mechanical Cluster Modeling of Proteins and Enzymes

    Amount: $249,416.00

    Atomic-scale computer modeling of enzymes is part of multi-domain and multibillion-dollar research efforts to study human health, toxicology and biodegradation, biocatalysis, and to advance our fundam ...

    SBIRPhase I2021Department of Energy
  6. Next Generation Methods for Advanced Condensed Phase Simulations in Q-Chem

    Amount: $996,717.00

    PROJECT SUMMARY Next Generation Methods for Advanced Condensed Phase Simulations in Q-ChemBiophysical systems exist in the condensed phase, and that is the environment in which their properties should ...

    SBIRPhase II2020Department of Health and Human Services National Institutes of Health
  7. Algorithmic improvements in large scale polarizable QM/MM simulations

    Amount: $149,892.00

    Project Summary The goal of the project is to develop new algorithms and computer codes based on the continuous fast multipole method that will dramatically decrease the computational complexity of la ...

    SBIRPhase I2019Department of Health and Human Services National Institutes of Health
  8. Multiscale ab initio QM/MM and machine learning methods for accelerated free energy simulations

    Amount: $132,011.00

    Q Chem is a state of the art commercial computational quantum chemistry program that has aided aboutusers in their modeling of molecular processes in a wide range of disciplinesincluding biologychemis ...

    SBIRPhase I2019Department of Health and Human Services National Institutes of Health
  9. Accurate and efficient density functional theory calculations of intermolecular interactions and conformational energies

    Amount: $835,068.00

    Abstract Biophysical properties can be computer-modeled using quantum mechanics (QM). While vastly more computationally costly than molecular mechanics (MM), QM methods are essential for bond-breaking ...

    SBIRPhase II2019Department of Health and Human Services National Institutes of Health
  10. Parallel Two-Electron Reduced Density Matrix Based Electronic Structure Software for Highly Correlated Molecules and Materials

    Amount: $996,269.00

    The variational two-electron reduced-density matrix (v2RDM) method provides an effective framework for computer modeling of the electronic structure of complex molecules and materials that exhibit str ...

    STTRPhase II2019Department of Defense Army
US Flag An Official Website of the United States Government