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January Product Updates: Chemical Properties & SDK Documentation
We are announcing several powerful new features in Promethium. These updates add new chemical property calculations and expand support for different types of calculations, making Promethium more versatile and powerful.
What’s New:
- Chemical Properties: Compute & visualize atomic charges, spin densities, Quantum Mechanical Polar Surface Area, Molecular Orbital Energies & Multipole Moments
- Python SDK Documentation: We are excited to launch a brand new set of documentation for the Promethium Software Development Kit (SDK). Learn how to interact with Promethium programmatically via our API!
- Expanded Compatibility for Solvated Molecules Including polarizability and excited states gradients for hybrid LDA/GGA density functionals.
- Memory Estimation for all Workflows! All Promethium workflows now support memory estimation for the CoreDFJKBuilder.
New Chemical Property Calculations
We are delighted to now offer a comprehensive set of chemical property calculations in the Single Point Calculation, Geometry Optimization, Transition State Optimization, and Reactant-Product Transition State Optimization workflows. Whether you want to use these properties to train an AI/ML model or to gain a deeper understanding of your system, these property calculations can be requested and included in the workflow results and are available through both the GUI and API.
Atomic Charges & Spin Densities
Atomic Charges allow you to calculate the partial charge for every atom in your system. These charges can be used in force field training or to understand electron distribution and chemical reactivity. Spin Densities can be used in free radical systems to identify the distribution of unpaired electron(s) in a molecule and reactive sites.
Right now, we offer the following methods for calculating Atomic Charges & Spin Densities:
- Mulliken
- Löwdin
- Intrinsic Atomic Orbitals (IAO)
- Restrained Electrostatic Potential (RESP) (only Atomic Charges)
Molecular Orbital Energies
Molecular Orbital Energies are related to the electronic energy levels of the molecule and approximate its ionization potential. Orbital energies are commonly used as features in machine learning models.
You can customize the number of orbital energies to calculate and the results include useful quantities such as the HOMO-LUMO gap, which is the difference in energy between the highest occupied molecular orbital and the lowest unoccupied molecular orbital.
Quantum Mechanical Polar Surface Area
Polar Surface Area (PSA) is the total surface area of polar atoms in a system and is calculated from the magnitude of the electrostatic potential on the molecular surface. PSA can be used in drug discovery to predict small molecule properties such as cell permeability and ability to cross the blood-brain barrier. Promethium provides a unique Quantum Chemical level of accuracy in computing PSA.
Dipole and Quadrupole Moments
Dipole and Multipole Moments reflect the polarity of a system and measure the separation of charges in a system; Dipole and Multipole Moments characterize the distribution of charges within a molecule.
For more information on the available property calculations, see our product documentation: https://app.promethium.qcware.com/docs/scf-properties.
We plan on adding additional chemical properties in future Promethium updates. Stay tuned!
Promethium Python SDK Documentation
We are thrilled to launch new documentation for the Promethium Python SDK, accessible through the Promethium application resources menu.
This documentation provides examples and tutorials that will help you get up and running with the Promethium SDK in no time. We look forward to seeing what you build with the speed and accuracy of Promethium workflows!
Expanded Support for Solvated Molecules
When Implicit Solvation is enabled, you can now calculate polarizabilities and excited state gradients using hybrid LDA/GGA density functionals. The excited state gradients allow geometry optimizations of solvated molecules in their excited state to be performed efficiently.
For more details, see our product documentation: https://app.promethium.qcware.com/docs/electronic-structure-methods
We look forward to hearing about your experiences with these new features and how they are helping you achieve your goals.
Happy computing!