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Average Ratings 0 Ratings
Description
Aurora utilizes principles of quantum mechanics and thermodynamics alongside a sophisticated continuous water model to assess the solvation effects on ligand binding affinities. This methodology is significantly different from the traditional scoring functions typically employed for predicting binding affinities. By integrating entropy and aqueous electrostatic contributions directly into the computations, Aurora's algorithms yield far more precise and reliable binding free energy values. The interaction between a ligand and a protein is fundamentally defined by the binding free energy value. This free energy (F) serves as a thermodynamic measure that correlates directly with the experimentally determined inhibition constant (IC50), influenced by factors such as electrostatic interactions, quantum effects, aqueous solvation forces, and the statistical characteristics of the molecules involved. Non-additivity in F arises primarily from two key components: the electrostatic and solvation energy, and the entropy, which together contribute to the complexity of ligand-protein interactions. Understanding these contributions is essential for the accurate prediction of binding affinities in drug design and molecular biology.
Description
Thermo-Calc is an advanced thermodynamic modeling tool utilized by materials scientists and engineers to derive data on material properties, deepen their understanding of materials, clarify specific phenomena, and address targeted inquiries regarding certain materials and their processing techniques. This software comes equipped with a variety of standard calculators included in all licenses, such as the Equilibrium Calculator, Scheil Solidification Simulations, Property Model Calculator, General Model Library, Material to Material Calculator, Pourbaix Diagram Module, and the Data Optimization Module (PARROT). Additionally, users can enhance Thermo-Calc's capabilities with multiple Add-on Modules and access over 40 databases, all seamlessly integrated into a single platform, creating a cohesive working environment. The software allows for the calculation of the state of a specified thermodynamic system, yielding valuable insights into phase quantities and compositions, transformation temperatures, solubility thresholds, and the driving forces behind phase formation, among other important metrics. Furthermore, this powerful modeling tool facilitates innovative research and development in materials science by enabling users to simulate various scenarios and predict outcomes effectively.
API Access
Has API
API Access
Has API
Integrations
HTML
Pricing Details
No price information available.
Free Trial
Free Version
Pricing Details
No price information available.
Free Trial
Free Version
Deployment
Web-Based
On-Premises
iPhone App
iPad App
Android App
Windows
Mac
Linux
Chromebook
Deployment
Web-Based
On-Premises
iPhone App
iPad App
Android App
Windows
Mac
Linux
Chromebook
Customer Support
Business Hours
Live Rep (24/7)
Online Support
Customer Support
Business Hours
Live Rep (24/7)
Online Support
Types of Training
Training Docs
Webinars
Live Training (Online)
In Person
Types of Training
Training Docs
Webinars
Live Training (Online)
In Person
Vendor Details
Company Name
Aurora Fine Chemicals
Founded
1990
Country
United States
Website
aurorafinechemicals.com/drug-discovery-software.html
Vendor Details
Company Name
Thermo-Calc
Founded
1997
Country
Sweden
Website
thermocalc.com/products/thermo-calc/