Deliverables
Tutorials to install and use the web-application
Tutorials to install and use the web-application.
Tutorial for allosteric pocket definition by MD simulations
Tutorial for allosteric pocket definition by MD simulations
Tutorial and manual for fragment binding kinetics
Tutorial and manual for fragment binding kinetics
Web application to run HTMD on Cloud
Web application to run HTMD on Cloud.
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Publications
Parameterization of small molecules through machine-learned quantum energies and forces
Author(s): S. Doerr, R. Galvelis, J. Damas, D. Lemm, T. Giorgino, M. Harvey, G. De Fabritiis
Published in: Submitted to - Machine Learning for Molecules and Materials, NIPS 2018 Workshop (Dec 2018), 2018
Publisher: NIPS