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.

Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 46(2025), 28 vom: 30. Okt., Seite e70252
Auteur principal: Paluch, Andrew S (Auteur)
Autres auteurs: Ethier, Jeffrey G, Varshney, Vikas
Format: Article en ligne
Langue:English
Publié: 2025
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article conformation continuum solvation model electronic structure calculations molecular mechanics solvation free energy
Accès en ligne Volltext