Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction Impact of Conformation and Extensive Validation

Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction : Impact of Conformation and Extensive Validation

© 2025 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 46(2025), 28 vom: 30. Okt., Seite e70252
1. Verfasser: Paluch, Andrew S (VerfasserIn)
Weitere Verfasser: Ethier, Jeffrey G, Varshney, Vikas
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2025
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article conformation continuum solvation model electronic structure calculations molecular mechanics solvation free energy
Online verfügbar Volltext