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Pages

Posts

publications

AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics

Published in biorXiv, 2020

This paper is about AI workflow for COVID-19 research using HPC resource

Recommended citation: Casalino, L., Dommer, A.C., Gaieb, Z., Barros, E.P., Sztain, T., Ahn, S.H., Trifan, A., Brace, A., Ma, H., Lee, H. and Turilli, M., 2020. AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics. BioRxiv. https://www.biorxiv.org/content/10.1101/2020.11.19.390187v1.full-text

research

DeepDriveMD

DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations.

INSPIRE

INtegrated and Scalable PredictIon of REsistance

MDFF-EnTK

MDFF-EnTK Adaptive simulation/analysis.

MIDAS

Asynchronous adaptive simulation and analysis

software

alchemlyb

Python library for alchemical free energy calculations

EnTK

Python library for developing and executing large-scale ensemble-based workflows

MGEScan

A Galaxy based system for identifying retrotransposons in genome

molecules

Machine learning for molecular dynamics.

SimpleAzure

Python library for Microsoft Azure Services including Virtual Machine (VM) to provision resources

teaching

Teaching experience 1

Undergraduate course, University 1, Department, 2014

This is a description of a teaching experience. You can use markdown like any other post.

Teaching experience 2

Workshop, University 1, Department, 2015

This is a description of a teaching experience. You can use markdown like any other post.