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Seral's Projects

bat.py icon bat.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.

cc_protein_origami icon cc_protein_origami

Design platform for creating single-chain polyhedral cages made from coiled-coil building modules

colvars icon colvars

Collective variables module for molecular simulation and analysis programs

deepseqpanii icon deepseqpanii

A sequence-based pan model for peptide-MHC II binding affinity prediction.

masif icon masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

mhcattnnet icon mhcattnnet

MHCAttnNet: Allele-Peptide predictions for class I & class II MHC alleles

mhcnuggets icon mhcnuggets

Public facing repository for the MHCnuggets method

mldl-md-dynamics icon mldl-md-dynamics

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.

pydata-book icon pydata-book

Materials and IPython notebooks for "Python for Data Analysis" by Wes McKinney, published by O'Reilly Media

pymbar icon pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)

pymbar-examples icon pymbar-examples

Examples of applications of pymbar to various problems in simulation and experiment

rosettafold icon rosettafold

This package contains deep learning models and related scripts for RoseTTAFold

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