Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules

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Authors: Leonardo Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David Hahn, Laura Perez-Benito, Jonas Verhoeven, Gary Tresadern, Joerg Kurt Wegner, Hugo Ceulemans, Alexandre Tkatchenko

Journal title: Scientific Data

Journal number: 11

Journal publisher: Springer Science and Business Media LLC

Published year: 2024

DOI identifier: 10.1038/s41597-024-03521-8

ISSN: 2052-4463