This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ
☆12May 7, 2025Updated last year
Alternatives and similar repositories for Physical_Chemistry_Practicum-Molecular_Dynamics_Simulations
Users that are interested in Physical_Chemistry_Practicum-Molecular_Dynamics_Simulations are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- Materials for the oxford computational biochemistry course including python☆57Dec 13, 2022Updated 3 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- ☆11May 12, 2026Updated 4 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A collection of IPython Notebooks on chemoinformatics☆13Mar 29, 2016Updated 10 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- Tautomer ratios in solution☆28Sep 20, 2021Updated 5 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆22Jun 6, 2024Updated 2 years ago
- Julia utilities for reading in and analyzing Gromacs simulation results☆19Oct 3, 2020Updated 5 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- Free energy perturbation in LAMMPS.☆24Apr 18, 2021Updated 5 years ago
- Accelerated sampling framework with autoencoder-based method☆23Sep 7, 2019Updated 7 years ago
- R package implementing a simple method for CD8 T cell epitope prediction by MHC class I binding for HLA and other MHC-I molecules.☆15Sep 21, 2020Updated 6 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Materials for the ML schools at IISC 2025☆15Jan 18, 2025Updated last year
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- A collection of useful tutorials for Protein Science☆18Jun 29, 2015Updated 11 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆43Updated this week
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆35Aug 8, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆25Dec 21, 2017Updated 8 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- ☆32Oct 19, 2023Updated 2 years ago
- ☆16Sep 7, 2023Updated 3 years ago
- Computational Chemistry☆28Jul 11, 2025Updated last year
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆22Feb 11, 2025Updated last year
- Physical validation of molecular simulations☆66Jul 6, 2026Updated 2 months ago
- ☆66Jul 25, 2025Updated last year
- pKa estimates for proteins using an ensemble approach☆31Jul 24, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆29Aug 9, 2022Updated 4 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆59May 3, 2024Updated 2 years ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆35Jul 15, 2022Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆34Nov 13, 2022Updated 3 years ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆13Dec 26, 2022Updated 3 years ago
- The objective of this work is to develop machine learning (ML) methods that can accurately predict adverse drug reactions (ADRs) using th…☆27Oct 25, 2023Updated 2 years ago
- Ligand Binding Site detection using Deep Learning☆122May 6, 2025Updated last year