RESEARCH PAPER · ChemRxiv · 2024
Aquamarine: Quantum-Mechanical Exploration of Conformers and Solvent Effects in Large Drug-like Molecules
Leonardo Rafael Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David F. Hahn, Laura Pérez‐Benito, Jonas Verhoeven, Gary Tresadern, Jörg K. Wegner, Hugo Ceulemans, Alexandre Tkatchenko
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