nfgajardo

nfgajardo's Stars

• Multiscale-Modelling-of-Complex-Systems/Native-contacts-determination-from-MD

  We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU approach (http://pomalab.ippt.pan.pl/GoContactMap/).

  Language:Tcl151

• pamellaccar/julia_for_molecular_dynamics

  My progress in programming in Julia for Molecular Dynamics (a subject in the University)

  Language:Julia6

• mgaitan/curso-python-cientifico

  Curso de Python orientado a estudiantes de ciencias e ingeniería, profesores, investigadores e ingenieros

  Language:Jupyter Notebook15876

• OpenBioSim/biosimspace_tutorials

  A tutorials suite for BioSimSpace.

  Language:Jupyter Notebook145

• PatWalters/practical_cheminformatics_tutorials

  Practical Cheminformatics Tutorials

  Language:Jupyter Notebook749130

• FiammettaC/AI-for-Chemical-Engineers

  This is a practical course designed for chemical engineers that want to learn the basics of AI. The course is very practical and will cover various topics, such as basic Python syntax, data visualization, machine learning and deep learning models, natural language processing, image processing and explainability.

  Language:Jupyter Notebook194

• FiammettaC/Chemical-Reaction-Engineering-in-Python

  This repository contains a practical course designed for chemical engineers that want to learn how to solve exercises and program in Python. The course will cover various topics, such as basic Python syntax, data structures, solving ODEs, stoichiometry, data visualization and basic data analysis.

  Language:Jupyter Notebook419

• pycalphad/pycalphad

  CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

  Language:Python273106

• elvissoares/PyDFTlj

  An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries

  Language:Python104

• torchmd/torchmd-protein-thermodynamics

  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics

  Language:Jupyter Notebook709

• yunsiechung/chemprop

  Message Passing Neural Networks for Molecule Property Prediction

  Language:Python51

• federico-fogolari/pdb2entropy

  Entropy from PDB conformational ensembles

  Language:C9

• florian-huber/data_science_course

  Introduction to data science (for not yet scientists)

  Language:Jupyter Notebook408

• JamesxX/typst_templates

  Repository of self-made typst templates

  Language:Typst4

• frugal-10191/frugal-typst

  A collection of templates for Typst

  Language:Typst81

• LaPreprint/typst

  Easily create beautiful preprints in Typst

  Language:Typst2045

• SimonBoothroyd/openff-evaluator-publication

  The scripts, inputs, and results generated for the OpenFF Evaluator publication.

  Language:TeX4

• CoriolisPharmaResearch/MSFAnalyser

  Language:C#2

• kevingreenman/awesome-chemical-engineering-education

  A curated list of online chemical engineering education resources

  11214

• wolberlab/OpenMMDL

  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes

  Language:Python609

• sab148/MiSaTo-dataset

  Language:Python283

• Dherse/masterproef

  My master thesis for the MSc. in Photonics engineering at Ghent University

  Language:Typst441

• BradyAJohnston/MolecularNodes

  Toolbox for molecular animations in Blender, powered by Geometry Nodes.

  Language:Python85682

• Cubxity/typstudio

  A W.I.P desktop application for a new typesetting language, typst.

  Language:Rust56418

• tanashreebioinfo/Kirkwood-buff-theory

  This repository consists of python module to calculate preferential interaction coefficient using KB integral approach

  Language:Python3

• mlund/faunus-notebooks

  Examples of Faunus running in Jupyter Notebooks

  Language:Jupyter Notebook33

• mlund/kirkwood-buff

  Jupyter Notebook examples of Kirkwood-Buff integrals

  Language:Jupyter Notebook42

• mlund/SI-Lipase-Structure-Factors

  Supporting information for Anisotropic Protein-Protein Interactions in Dilute and Concentrated Solutions

  Language:Jupyter Notebook2

• mlund/faunus

  A Framework for Metropolis Monte Carlo Simulation of Molecular Systems

  Language:C++6633

• mlund/chemistry-notebooks

  Jupyter notebooks for chemists

  Language:Jupyter Notebook42