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Name: Centre for Computational Science (UCL)
Type: Organization
Location: London
Name: Centre for Computational Science (UCL)
Type: Organization
Location: London
A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations
Data from the paper "Application of ESMACS binding free energy protocols to diverse ligand datasets:Bromodomain-containing protein 4"
Deep Residual Transformer Neural Network (DRTNN)
Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.
Description of methods to create BAC compatible protein-ligand system descriptions for ESMACS simulations
FabMD is a FabSim3 plugin for automated LAMMPS-based simulations.
FabNEPTUNE is a FabSim3 plugin for automated NEPTUNE (UKAEA’s fusion project)-based simulations
FabSCEMa is a FabSim3 plugin for automated SCEMa-based simulations.
Superseded by FabSim3.
HemeLB input data for 50um resolution arteriovenous fistula study
HemeLB version with improved memory, compilation and scaling
GPU version of HemeLB code (HemePure)
Self-coupled version of HemeLB
Reads and analyses HemeLB .xtr output files
Data from the paper "Application of ESMACS binding free energy protocols to diverse ligand datasets: lactate dehydogenase A"
Data associated with the long timescale study.
Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.
Parameter/topology editor and molecular simulator
Random useful quantum computing for chemistry things.
HMM implementation featuring Deal.II (FE) and LAMMPS (MD)
An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.
Topology Superimposition based on joint graph traversal
Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
The website of the UCL Research Programming Hub
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.