Inclusion of Water Multipoles into the Implicit Solvation Framework Leads to Accuracy Gains
The current practical “workhorses” of the atomistic implicit solvation─ the Poisson–
Boltzmann (PB) and generalized Born (GB) models─ face fundamental accuracy limitations …
Boltzmann (PB) and generalized Born (GB) models─ face fundamental accuracy limitations …
Physics-Based Machine Learning to Predict Hydration Free Energies for Small Molecules with a Minimal Number of Descriptors: Interpretable and Accurate
AK Yadav, MV Prakash… - The Journal of Physical …, 2024 - ACS Publications
Hydration free energy (HFE) of molecules is a fundamental property having importance
throughout chemistry and biology. Calculation of the HFE can be challenging and expensive …
throughout chemistry and biology. Calculation of the HFE can be challenging and expensive …