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Name: Suleyman Selim
Type: User
Location: Oxford
Name: Suleyman Selim
Type: User
Location: Oxford
This code adds custom-made amino acids to the GROMACS forcefield directory.
the simple alchemistry library
An automated workflow for the absolute binding enthaply calculation of host-guest systems
Scripts for UCSF Chimera and PyChimera, for data analysis and graphics generation
A tutorial on free energy simulations using the GROMACS software
iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods. The algorithm is based on a freely available AmberTools18 which can be easily installed via conda
Interfacing RDKit and AutoDock
Molecular docking scripts for virtual screening studies
Some practical theoretic background needed for running MD simulations
Quantum Mechanical Bespoke Force Field Derivation Toolkit
3D diverse conformers generation using rdkit
This repository provide a automated method for Umbrella Sampling simulations to calculate binding energy between receptor and ligand.
An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.
Some useful RDKit functions
Streamlined version of VirtualFlow combining both VFVS and VFLP
VirtualFlow for Virtual Screening
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.