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Description
BIOVIA COSMOtherm represents a sophisticated implementation of COSMO-RS that merges principles of quantum chemistry with thermodynamics to forecast the thermodynamic characteristics of liquid substances. It computes the chemical potential of molecules in both pure and mixed liquids at varying temperatures, thus allowing for the estimation of various properties including solubility, partition coefficients, vapor pressures, and phase diagrams. In contrast to other approaches, COSMOtherm utilizes thermodynamically consistent equations to derive properties as a function of concentration and temperature, which enhances its accuracy. This tool is capable of predicting the solubility of liquids, solids, and gases, as well as providing values for activity coefficients, two-phase partitioning such as LogP, phase behavior, vapor pressures, free energy of solvation, pKa, energy of transfer to liquid-liquid interfaces, micellar and membrane partitioning, and interfacial tension. Additionally, COSMOtherm is equipped with a user-friendly graphical interface alongside a command-line version, facilitating smooth integration into pre-existing workflows, making it a versatile choice for researchers in the field. Its comprehensive capabilities make it a valuable asset for those seeking to understand complex liquid systems more thoroughly.
Description
Promethium is an innovative platform for chemistry simulations that harnesses the power of GPUs to significantly speed up the development of drugs and materials by providing more efficient and precise quantum chemistry calculations. Specifically engineered for NVIDIA data center GPUs, such as the A100, it utilizes advanced QC Ware streaming algorithms to deliver remarkable computational speed and impressive power efficiency. This platform can perform density functional theory (DFT) calculations on molecular systems containing as many as 2,000 atoms, enabling researchers to conduct simulations of large molecular structures that traditional CPU-based ab initio methods cannot handle. For example, it can execute a single-point calculation for a protein with 2,056 atoms in just 14 hours using only one GPU. Promethium is equipped with a diverse array of functionalities, including single-point energy computations, geometry optimizations, conformer searches, torsion scans, reaction path optimizations, transition state optimizations, interaction energy evaluations, and relaxed potential energy surface explorations. Its capabilities make it a powerful tool for chemists looking to push the boundaries of molecular modeling and simulation. Ultimately, Promethium is set to transform the landscape of computational chemistry.
API Access
Has API
No
API Access
Has API
Yes
Integrations
Amazon Web Services (AWS)
No
NVIDIA DRIVE
No
Python
No
Pricing Details
No price information available.
Free Trial
No
Free Version
No
Pricing Details
$30 per hour
Free Trial
Yes
Free Version
No
Deployment
Web-Based
No
On-Premises
No
iPhone App
No
iPad App
No
Android App
No
Windows
Yes
Mac
No
Linux
No
Chromebook
No
Deployment
Web-Based
Yes
On-Premises
No
iPhone App
No
iPad App
No
Android App
No
Windows
No
Mac
No
Linux
No
Chromebook
No
Customer Support
Business Hours
Yes
Live Rep (24/7)
Yes
Online Support
Yes
Customer Support
Business Hours
No
Live Rep (24/7)
No
Online Support
Yes
Types of Training
Training Docs
Yes
Webinars
Yes
Live Training (Online)
Yes
In Person
Yes
Types of Training
Training Docs
Yes
Webinars
No
Live Training (Online)
No
In Person
No
Vendor Details
Company Name
Dassault Systèmes
Founded
1981
Country
France
Website
www.3ds.com/products/biovia/cosmo-rs/cosmotherm
Vendor Details
Company Name
Promethium
Country
United States
Website
www.promethium.qcware.com
Product Features
Chemical
Certificates of Analysis
No
Chemical Process Simulation
No
Computer-Assisted Structure Elucidation (CASE)
No
ISO Management
No
Inventory Management
No
Particle Tracking
No
Reporting & Statistics
No
Samples Tracking
No
Traceability
No
Uncertainty Analysis
No