SPICE 2.0.1

Authors

Eastman, Peter

Behara, Pavan Kumar

Dotson, David

Galvelis, Raimondas

8 more author(s)...

Description

Description from Zenodo: "SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical data for training potential functions. The emphasis is particularly on simulating drug-like small molecules interacting with proteins. It is described in this publication: Peter Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton,...

Subject

Machine Learning

Molecular Dynamics Simulation

Quantum Theory

Access Rights

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