Cargando…
Energy–entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host–guest challenge
Free energy drives a wide range of molecular processes such as solvation, binding, chemical reactions and conformational change. Given the central importance of binding, a wide range of methods exist to calculate it, whether based on scoring functions, machine-learning, classical or electronic struc...
Autores principales: | Ali, Hafiz Saqib, Chakravorty, Arghya, Kalayan, Jas, de Visser, Samuel P., Henchman, Richard H. |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer International Publishing
2021
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8367938/ https://www.ncbi.nlm.nih.gov/pubmed/34264476 http://dx.doi.org/10.1007/s10822-021-00406-5 |
Ejemplares similares
-
Total free energy analysis of fully hydrated proteins
por: Kalayan, Jas, et al.
Publicado: (2022) -
Energy-entropy prediction of octanol–water logP of SAMPL7 N-acyl sulfonamide bioisosters
por: Falcioni, Fabio, et al.
Publicado: (2021) -
Entropy of Simulated Liquids Using Multiscale Cell Correlation
por: Ali, Hafiz Saqib, et al.
Publicado: (2019) -
On the Role of Dewetting
Transitions in Host–Guest
Binding Free Energy Calculations
por: Rogers, Kathleen E., et al.
Publicado: (2012) -
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
por: Caldararu, Octav, et al.
Publicado: (2016)