Topic: free-energy-perturbation Goto Github
Some thing interesting about free-energy-perturbation
Some thing interesting about free-energy-perturbation
free-energy-perturbation,Tools for Analyzing and Debugging (SA)FEP calculations. See also the SAFEP Tutorial: https://github.com/jhenin/SAFEP_tutorial/tree/main Documentation: https://safep-alchemy.readthedocs.io/en/latest/
Organization: branniganlab
free-energy-perturbation,Experiments with expanded ensembles to explore chemical space
Organization: choderalab
Home Page: http://perses.readthedocs.io
free-energy-perturbation,An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Organization: choderalab
Home Page: http://getyank.org
free-energy-perturbation,Data and analysis scripts used in Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations
User: kehauser
free-energy-perturbation,Modular program for FEP/US calculations
User: mjlmills
free-energy-perturbation,Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.
User: quantaosun
free-energy-perturbation,Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus identical calculation but for FREE (Only for Academic community). Give it a like if this helps you so that I know this is useful to others.
User: quantaosun
free-energy-perturbation, Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is probably one of the fastest FEP simulation with FREE GPU hardwares that the genearl public could have access to
User: quantaosun
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.