Average Ratings 0 Ratings
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
samadii/em oftware that analyzes and calculates the electromagnetic field in 3d space using the Maxwell equation using vector FEM ad GPU computing. it provides electrostatics, magnetostatics as well and induction electronics, including the low-frequency and high-frequency ranges.
samadii/em provides a multi-physics approach and high-performance electromagnetics simulation, with Samadii you can quickly address problems from semiconductors and displays to wireless communications, etc.
API Access
Has API
API Access
Has API
Integrations
No details available.
Integrations
No details available.
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
Metariver Technology Co.,Ltd
Founded
2009
Country
South Korea
Website
www.metariver.kr/smdem.html
Product Features
Product Features
Computer-Aided Engineering (CAE)
CAD/CAM Compatibility
Finite Element Analysis
Fluid Dynamics
Import / Export Files
Integrated 3D Modeling
Manufacturing Process Simulation
Mechanical Event Simulation
Multibody Dynamics
Thermal Analysis