molecular-dynamics-analysis
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Building and analyzing residue interaction networks with cofactors (includes tutorial).
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Mar 31, 2021 - Python
Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..
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Jun 23, 2025 - Python
A Jekyll website for the research guides--UNIX, AMBER, Analysis, and R.
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Apr 12, 2023 - CSS
Order parameter calculations from Desmond Maestro .csv out files
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Oct 25, 2024 - Python
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.
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Jul 19, 2022 - Jupyter Notebook
Gromacs Analysis Library for Rust
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Jun 3, 2025 - Rust
Molecular Dynamics Trajectory Analysis Tools
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Apr 21, 2025 - C++
Calculate lipid order parameters from Gromacs simulations
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Jun 7, 2025 - Rust
A library for the Analysis of Molecular Dynamics Simulations of Self Assembling Peptides. Started during an internship at CNTE, Niguarda Hospital, Milan
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Jul 30, 2023 - Jupyter Notebook
Library for Reading Gromacs TPR Files
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May 16, 2025 - Rust
A package to find collective variables of dynamical systems by training neural networks
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Aug 22, 2023 - Python
CONAN is a tool to generate carbon and boron nitride structures, and to analyze molecular dynamics trajectories composed of a liquid at solid interfaces.
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Mar 31, 2025 - Python
A Python module for performing data analysis of atomistic trajectories relevant for glasses and supercooled liquids.
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Nov 7, 2021 - C++
A package for multiple-scale simulations on the dynamical and kinetic processes in materials
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Nov 10, 2020 - Fortran
"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).
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Feb 8, 2020 - Python
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Oct 29, 2021 - Tcl
Repository for my senior design project/thesis code
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May 5, 2022 - Jupyter Notebook
This repository contains Jupyter notebooks used to perform computational analysis of LAT1 (SLC7A5) cholesterol binding sites, as published in JCTC
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Oct 3, 2024 - Jupyter Notebook
FastMDAnalysis: Software for automated MD trajectory analysis
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Apr 19, 2025 - Python
Two Phase Thermodynamic (2PT) Method to compute adsorption isotherms
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Jan 23, 2025 - Python
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