OMSF Directory
A deep learning model that samples from the approximated equilibrium distribution of structures for a protein monomer, given its amino acid sequence. It can generate thousands of statistically independent structures from the protein structure ensemble per hour on a single GPU.
Biotite is your Swiss army knife for bioinformatics. Whether you want to identify homologous sequence regions in a protein family or you would like to find disulfide bonds in a protein structure: Biotite has the right tool for you. This package bundles popular tasks in computational molecular biology into a uniform Python library.
The BespokeFit framework aims to offer a completely automated workflow for creating bespoke, highly accurate, SMIRNOFF format parameters for individual molecules up to entire lead series.
OpenFF Recharge aims to provide a comprehensive suite of tools for training the partial charges of molecules against quantum chemical electrostatic potential (ESP) and electric field data.
A collection of miscellaneous utility functions used throughout the OpenFF stack.
Deep learning based protein sequence design method is described that is widely applicable to current design challenges and shows outstanding performance in both in silico and experimental tests.
An open source method for structure generation, with or without conditional information (a motif, target etc).
A codebase that creates a new family of molecular dynamics programs that use shared C++ classes and GPU kernels to provide accessible, high-performance simulations across both CPU and GPU platforms with minimal performance trade-offs.