Building and analyzing residue interaction networks with cofactors (includes tutorial).

Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..

A Jekyll website for the research guides--UNIX, AMBER, Analysis, and R.

Order parameter calculations from Desmond Maestro .csv out files

Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models.

Gromacs Analysis Library for Rust

Molecular Dynamics Trajectory Analysis Tools

Calculate lipid order parameters from Gromacs simulations

Library for Reading Gromacs TPR Files

A library for the Analysis of Molecular Dynamics Simulations of Self Assembling Peptides. Started during an internship at CNTE, Niguarda Hospital, Milan

CONAN is a tool to generate carbon and boron nitride structures, and to analyze molecular dynamics trajectories composed of a liquid at solid interfaces.

A package to find collective variables of dynamical systems by training neural networks

A Python module for performing data analysis of atomistic trajectories relevant for glasses and supercooled liquids.

A package for multiple-scale simulations on the dynamical and kinetic processes in materials

"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).

Repository for my senior design project/thesis code

This repository contains Jupyter notebooks used to perform computational analysis of LAT1 (SLC7A5) cholesterol binding sites, as published in JCTC

Two Phase Thermodynamic (2PT) Method to compute adsorption isotherms

FastMDAnalysis: Software for automated MD trajectory analysis