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

ABSTRACT: We here introduce the Aquamarine (AQM) dataset, an extensive quantum-mechanical (QM) dataset that contains the structural and electronic information of 59,783 low-and high-energy conformers of 1,653 molecules with a total number of atoms ranging from 2 to 92 (mean: 50.9), and containing up to 54 (mean: 28.2) non-hydrogen atoms. To gain insights into the solvent effects as well as collective dispersion interactions for drug-like molecules, we have performed QM calculations supplemented with a treatment of many-body dispersion (MBD) interactions of structures and properties in the gas phase and implicit water. Thus, AQM contains over 40 global and local physicochemical properties (including ground-state and response properties) per conformer computed at the tightly converged PBE0+MBD level o

SUBMITTER: Medrano Sandonas L 

PROVIDER: S-EPMC11228031 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature