System size dependence of hydration shell occupancy

2019/06/29 by D. Asthagiri, Asthagiri, D., Dheeraj S. Tomar +1
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular spectroscopy and chirality #Protein Structure and Dynamics #Soft Condensed Matter (cond-mat.soft) #Spectroscopy and Quantum Chemical Studies

paper · pdf · doi:10.48550/arxiv.1907.00238

openalex publication_date 2019/06/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

The free energies to evacuate the first hydration shell around a solute and a cavity defined by the first hydration shell depend on the system size. This observation interpreted within the quasichemical theory shows that both the hydrophilic and the hydrophobic contributions to hydration depend on the system size, decreasing with increasing system size. Although the net hydration free energy benefits somewhat from the balancing of hydrophilic and hydrophobic contributions, a large system still appears necessary to describe the effect of the solvent on the macromolecule.

Citations

• The missing term in effective pair potentials

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