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What is QSimulate?

QSimulate offers a variety of quantum simulation platforms that utilize quantum mechanics to tackle complex, large-scale challenges in both life sciences and materials science. The QSP Life platform incorporates groundbreaking quantum-enhanced methods for drug discovery and optimization, allowing for advanced quantum simulations of ligand-protein interactions that are essential throughout the entire computational drug discovery process. In addition, the QUELO platform supports hybrid quantum/classical free energy calculations, giving users the ability to perform relative free energy evaluations using the free energy perturbation (FEP) technique. Moreover, QSimulate's innovations contribute to substantial advancements in quantum mechanics/molecular mechanics (QM/MM) simulations, which are specifically designed for comprehensive protein modeling. In the field of materials science, the QSP Materials platform democratizes access to quantum mechanical simulations, enabling researchers without specialized knowledge to efficiently navigate complex workflows, thereby promoting enhanced innovation. This shift toward accessible technology signifies a crucial transformation in the methodologies researchers can employ to tackle scientific inquiries, ultimately broadening the horizons for future discoveries.

What is Aurora Drug Discovery?

Aurora applies concepts from quantum mechanics and thermodynamics alongside an advanced continuous water model to evaluate solvation effects when determining the binding affinities of ligands. This approach is notably different from the conventional scoring functions that are commonly used to predict binding affinities. By incorporating both entropy and aqueous electrostatic elements into their calculations, the algorithms developed by Aurora provide notably more accurate and dependable estimates of binding free energies. The binding free energy, a key thermodynamic measure, fundamentally dictates the interaction between a ligand and a protein and is directly associated with the experimentally measurable inhibition constant (IC50). Various elements, such as electrostatic interactions, quantum phenomena, solvation dynamics, and the statistical behavior of molecules, all play a role in influencing this free energy (F). The non-additive characteristics of F arise primarily from two key components: the synergistic effects of electrostatic and solvation energies, as well as the entropy present in the system. Gaining a comprehensive understanding of these factors enhances the insight into the molecular interactions that are crucial for effective drug design and development.

Media

Media

Integrations Supported

Additional information not provided

Integrations Supported

Additional information not provided

API Availability

Has API

API Availability

Has API

Pricing Information

Pricing not provided.
Free Trial Offered?
Free Version

Pricing Information

Pricing not provided.
Free Trial Offered?
Free Version

Supported Platforms

SaaS
Android
iPhone
iPad
Windows
Mac
On-Prem
Chromebook
Linux

Supported Platforms

SaaS
Android
iPhone
iPad
Windows
Mac
On-Prem
Chromebook
Linux

Customer Service / Support

Standard Support
24 Hour Support
Web-Based Support

Customer Service / Support

Standard Support
24 Hour Support
Web-Based Support

Training Options

Documentation Hub
Webinars
Online Training
On-Site Training

Training Options

Documentation Hub
Webinars
Online Training
On-Site Training

Company Facts

Organization Name

QSimulate

Company Location

United States

Company Website

qsimulate.com/home

Company Facts

Organization Name

Aurora Fine Chemicals

Date Founded

1990

Company Location

United States

Company Website

aurorafinechemicals.com/drug-discovery-software.html

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