andrrizzi Goto Github PK
Name: Andrea Rizzi
Type: User
Company: Forschungszentrum Juelich / Italian Institute of Technology
Location: Genova, ITALY
Name: Andrea Rizzi
Type: User
Company: Forschungszentrum Juelich / Italian Institute of Technology
Location: Genova, ITALY
Best practice document for alchemical free energy calculations going to livecoms journal
Alchemical tools for OpenMM
Somewhat more than a cheat sheet that gets updated with me.
Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
Utilities for running parallel jobs with Torque/Moab and MPI
conda build recipes for the Omnia project
Benchmark Yank against kinases and FDA approved inhibitors.
generating ligand charges
A modern, open library for the analysis of molecular dynamics trajectories
Machine learning collective variables for enhanced sampling
Script to automatically add missing residues and refine loops with MODELLER
Just a personal repo to play around with molecular simulations.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
MCMC sampler classes for OpenMM
Test systems for OpenMM
Experiments with paper-based microfluidics
Source code and input files associated to the paper "Multimap targeted free energy estimation"
Python replica-exchange simulation facility for OpenMM.
Laboratory automation toolkits
Challenge inputs and details for the SAMPL6 challenge
Schema validation just got Pythonic
A library to perform targeted free energy perturbation with normalizing flows.
Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped reference potentials".
GPU-accelerated calculation of ligand binding affinities in implicit and explicit solvent using alchemical free energy methodologies
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.