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Our Enabling Technology

TQchem: Accelerating Drug Development Through Advanced Computational Chemistry

TQchem is our proprietary computational framework, offering a unique set of modelling capabilities for chemistry and computer-aided drug design, like conformer search, molecular, and protein-protein docking. It harnesses Terra Quantum's physics-driven tensor train optimization methods and GPU-accelerated simulation techniques for exceptional performance.




Key Features of TQchem

Accelerated Conformer Search
Small Molecule Docking to Proteins
Protein-Protein Docking
GPU-Accelerated Electronic Structure

Depending on the project needs, TQchem offers a variety of molecular description methods with different cost-to-accuracy ratios, including force-fields, semiempirical and ab initio methods. For large-scale calculations with high accuracy, we provide GPU-accelerated DFT code with hybrid functionals.

TQChem-Conformer-search
Conformer Search Using Tensor Train Optimizer

TTConf (Powered by TetraBox)

Significant Speed-Up: Provides up to 24x faster results compared to state-of-the-art methods on datasets like CD25, BACE and Astex

High Accuracy: Delivers precise conformers with fewer function evaluations.

Supports multiple backends for energy evaluation: Force Fields, Semiempirical Electronic Structure Methods, Ab Initio Electronic Structure Methods

Benefits:
  • Fast and accurate screening of numerous local minima.
  • Generation of comprehensive conformer ensembles.
  • Utilizes data-agnostic tensor train optimization.

Prototyped in collaboration with Prof. Christoph Bannwarth & Christopher Żurek

Small Molecule Docking to Proteins
Small Molecule Docking to Proteins

TTBind (Powered by TetraBox)

Optimized Binding Positions: Utilizes tensor train optimization to find optimal ligand binding positions.

Automatic Binding Site Detection: Identifies binding sites without prior knowledge.

Supports multiple backends for energy evaluation: Force Fields, Semiempirical Electronic Structure Methods

Smart Optimization: Features intelligent internal coordinates to enhance optimization efficiency.
Protein-Protein-Docking
Protein-Protein Docking

TTBind (Powered by TetraBox)

Enhanced Precision: Achieves 40% better minima than the GSO algorithm in LightDock, with comparable computational cost.

Focused on rigid-body protein-protein docking for improved performance.

Utilizes data-agnostic tensor train optimization

Supports multiple backends for energy evaluation: Force fields, Semiempirical electronic structure methods

TQChem - GPU
GPU-Accelerated Electronic Structure

Incredible Speed: Offers up to 400× speed-up compared to state-of-the-art CPU methods.

High Accuracy: Delivers precise energy calculations using ab initio methods.

Key Features:

  • CUDA-Enabled quantum chemistry simulations
  • Advanced Calculations: Closed-shell Hartree-Fock and DFT calculations
  • Efficiency: Features RI-J and SnK methods for studying large molecules
  • Functional Variety: Includes LDA and GGA functionals provided by LibXC

*Benchmark details: Coulomb matrix calculation using RI method, C60 molecule with cc-pvdz basis and cc-pvdz-jkfit auxiliary basis. Results are for 1x NVidia V100 vs single CPU core of Intel Xeon Scalable 8173M. Tests were run on GCP environment.

TQchem Tools

TQChem_Single-Point Energy Calculatons

Single-Point Energy Calculations


• Custom-developed GPU-accelerated Ab initio HF and DFT methods

• Prediction of electronic properties of the molecule

• Supports multiple backends: force fields, semiempirical and ab initio methods

TQChem_Geometry Optimization

Geometry Optimization


• Global and local optimization with both gradient-free tensor train and gradient-based methods

• Optimization with constraints and restraints

• Optimization using internal coordinates

Internal-Coordinates-Scan

Internal Coordinates Scan


• Analysis of the energy landscapes w.r.t. change of an internal coordinate

• Manually refine conformers

• Select initial conformer for optimization

• Evaluate structure dependent properties

Request a Discovery Session

Dr. Roman Ellerbrock

Head of Applied Research, Chemistry

Tensor train techniques for conformer search offer a physics-driven approach, unlike many machine learning-based methods that rely on large datasets. Our method finds highly accurate conformers with significantly fewer function evaluations than competing optimization techniques, delivering substantial speed-ups and a data-independent solution.

Using TQchem

TQchem interfaces to popular open-source software:

TQChem Computational Chemistry
Request Access for Non-Commercial Use

To support non-commercial projects and scientific reserach, we offer free access to selected features of TQchem. If you are an academic researcher or involved in non-commercial work, we invite you to apply for a non-commercial license key to explore TQchem’s advanced computational chemistry tools. Please reach out to our team to learn more and obtain your license.

Design principles

Academic Alignment
Developed in close collaboration with the academic community
Easy Integration
Features an API to allow easy integration to the existing pipelines
Experimentation
Features separate Python API and web interfaces to run experiments
Feedback on TQchem

"With the tensor train-based optimization, conformer sampling of molecules can be significantly accelerated, compared to the state-of-the-art approaches in the field. This opens up opportunities to treat large molecules that would otherwise lead to an explosion in the computational costs."

- Prof. Dr. Christoph Bannwarth, RWTH Aachen University

Dive Deeper with Our Research Publications

Quantum Physics-informed Neural Networks for Simulating Computational Fluid Dynamics in Complex Shapes

May 2024

Alternating minimal energy methods for linear systems in higher dimensions

Aug 2023

Low‐rank solution of an optimal control problem constrained by random Navier‐ Stokes equations

Aug 2023

Quantum physics informed neural networks for simulating computational fluid dynamics in complex shapes

May 2023

Tensor Train Optimization for Conformational Sampling of Organic Molecules

Oct 2024


Start Experimenting with TQchem

Request Access Today for Your Non-Commercial Projects

Try it Yourself. Request Access to TQchem for Non-Commercial Use.

Ready to Accelerate Your Drug Discovery Process?