Macroscopic Electrostatics with Atomic Detail

Fiscore package development, updates, and the newest version release

Pipeline to generate a profile-HMM of Kunitz domain starting from the structure of BPTI.

Quick-Start for life scientists willing to use Matlab (for fluorescence microscopy, mass spectrometry, x-ray crystallography, single-particle electron microscopy, kinetics ...).. No background in programming is required.

HeliStatistiX tool for transmembrane helix analysis.

Extraction of correlations from multistate PDB protein coordinates

A bunch of Rust snippet to play with data in PDB (https://www.rcsb.org/).

Python library for dealing with metalloprotein structures

An interface to streamline analisis routines for Molecular Dynamics.

Computational Biologist and Machine Learning Enthusiast

Repositorio para el estudio del área de genómica y biología estructural.

Exploratory data science library for NMR and structural biology

local PDB manager

Molecular docking is one of the molecular modeling methods that predicts the preferred orientation of one molecule (ligand) to another (receptor) when bound to each other to form a stable complex (lowest energy state).

OpenAPI specification for the API of the Protein Topology Graph Library (PTLG).

In this research project a standardised AlphaFold 2-based molecular replacement strategy is developed and implemented in an existing biomolecule structure solution pipeline at MAX IV Laboratory. It can be run on high performance clusters similar to the LUNARC (https://www.lunarc.lu.se/). A standalone and implemented version of the pipeline exists.

Master thesis graphs

python script to calculate the distance between two given amino acids in structural space

Parser that reassembles sequence from NetSurfp csv output file.

Helical Indexing using Layer Lines