Stars
Predict and Inverse design for metal-organic framework with large-language models (llms)
Peptide Permeability Prediction: A Systematic Investigation Across Cell Lines, Structural Types, and Modifications
Chai-1, SOTA model for biomolecular structure prediction
A simple Python library to generate model peptides
Batch generation of cyclic peptide sequences and structures
A library of free open source icons for science illustrations in biology and chemistry
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).
PepFun 2.0: improved protocols for the analysis of natural and modified peptides
Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.
An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.
Easy to get started with molecular dynamics simulation.
Tool for visualizing protein secondary structure trajectories from gmx dssp's ss.dat files, inspired by a ResearchGate query.
some scripts for analysis of MD and CADD. And some tutorials.
Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta
a tool for protein-ligand binding affinity prediction
Program for running end point free energy calculations on protein-ligand complexes using AMBER and its associated MMPBSA.py program. Requires only a protein and ligand structure as input.
Thesis research for predicting binding of mutated peptide ligands
This Programme will help the scientific community using MMPBSA.py or MMPBSA.MPI scripts from AmberTools Package to extract energy values from output (*.dat) file.
This program is to analyse Per Residue Decomposition Resutls from MMPBSA.py program of AMBER MD package.