Energy-entropy multiscale cell correlation method to predict toluene–water log <i>P</i> in the SAMPL9 challenge

Journal article

is from energy. Less polar drugs have more favourable energies of transfer. The entropy of transfer consists of increased solute vibrational and conformational terms in toluene due to weaker interactions, fewer solute positions in the larger-molecule solvent, reduced water vibrational entropy, negligible change in toluene vibrational entropy, and gains in solvent orientational entropy. The solvent entropy contributions here may be slightly underestimated because software limitations and statistical fluctuations meant that only the first shell could be included while averaged over the whole solution. Nonetheless, such issues will be addressed in future software to offer a general method to calculate entropy directly from MD simulation and to provide molecular understanding or guide system design.

Authors: Ali, HS; Henchman, RH

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: Royal Society of Chemistry
• Journal: Physical Chemistry Chemical Physics
• Volume: 25
• Issue: 40
• Pages: 27524-27531
• Publication date: 2023-10-18
• DOI: 10.1039/d3cp03076h
• EISSN: 1463-9084
• ISSN: 1463-9076
• Language: English
• Keywords: Physics; Toluene; Configuration entropy; Vibrational energy; Organic chemistry; Solvent; Molecule; Chemistry; Thermodynamics; Computational chemistry; Statistical physics; Molecular dynamics; Entropy (arrow of time)