You are here
Q-CHEM, INC.
UEI: MXPESVR9KFE7
# of Employees: 8
HUBZone Owned: No
Socially and Economically Disadvantaged: No
Woman Owned: No
Award Charts
Award Listing
-
Scalable Fast Algorithms for Computational Quantum Chemistry using STRUMPACK
Amount: $249,251.00Development 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 -
Algorithmic improvements in large scale polarizable QM/MM simulations
Amount: $623,245.00Project 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 -
New Theory and Ontologies for Quantum Mechanical Cluster Modeling of Proteins and Enzymes
Amount: $249,416.00Atomic-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 -
Next Generation Methods for Advanced Condensed Phase Simulations in Q-Chem
Amount: $996,717.00PROJECT 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 -
Algorithmic improvements in large scale polarizable QM/MM simulations
Amount: $149,892.00Project 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 -
Multiscale ab initio QM/MM and machine learning methods for accelerated free energy simulations
Amount: $132,011.00Q 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 -
Accurate and efficient density functional theory calculations of intermolecular interactions and conformational energies
Amount: $835,068.00Abstract 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 -
Parallel Two-Electron Reduced Density Matrix Based Electronic Structure Software for Highly Correlated Molecules and Materials
Amount: $996,269.00The 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 -
Next Generation Methods for Advanced Condensed Phase Simulations in Q-Chem
Amount: $142,459.00ABSTRACTNew opportunities are available to take advantage of the many recent advances from the areas of density functional theoryDFTdevelopmentadvances in quantum mechanicalQMalgorithms for DFT on iso ...
SBIRPhase I2018Department of Health and Human Services National Institutes of Health -
Accurate and efficient density functional theory calculations of intermolecular interactions and conformational energies
Amount: $141,869.00Project summary Key biophysical properties such as drug binding sites and enzyme catalysis arise can be computer modeled using quantum mechanics but limitations in the accuracy of practical quantum m ...
SBIRPhase I2017Department of Health and Human Services National Institutes of Health
