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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

API Access

Has API

Screenshots View All

Screenshots View All

Integrations

Amazon Web Services (AWS)
NVIDIA DRIVE
Python

Integrations

Amazon Web Services (AWS)
NVIDIA DRIVE
Python

Pricing Details

No price information available.
Free Trial
Free Version

Pricing Details

$30 per hour
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

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
Chemical Process Simulation
Computer-Assisted Structure Elucidation (CASE)
ISO Management
Inventory Management
Particle Tracking
Reporting & Statistics
Samples Tracking
Traceability
Uncertainty Analysis

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