Modeling Solvent Effects in Quantum Chemical Calculation of Relative Energies and NMR Chemical Shifts for Azithromycin.

ABSTRACT: This work presents an investigation into the effect of including explicit solvent molecules in DFT (Density Functional Theory) calculations of relative energies (ΔE_rel) and NMR (Nuclear Magnetic Resonance) chemical shifts for organic molecules in chloroform, water, and dimethyl sulfoxide (DMSO) solution using the PCM (Polarizable Continuum Model) approach. The large and flexible molecule of the antibiotic azithromycin (AZM) containing five OH groups and other polar centers susceptible to interacting with solvent molecules was used here as a working example. An increasing number of explicit solvent molecules was used in the geometry optimization of the supermolecule (n = 5, 15, 25, and 50), which accurately reproduces the first solvation shell. We optimized a large

SUBMITTER: Da Silva HC 

PROVIDER: S-EPMC11891909 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature