Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model
نویسندگان
چکیده
منابع مشابه
Solvation and reorganization energies in polarizable molecular and continuum solvents
The solvation free energy difference, DG , and reorganization energy, l, of the electronic transition between the ground and first excited state of formaldehyde are investigated as a function of the solvent electronic polarizability in aqueous solution. Solvent shifts are difficult to measure experimentally for formaldehyde due to oligomer formation; shifts for acetone, which have been measured...
متن کاملA simple polarizable continuum solvation model for electrolyte solutions.
We propose a Debye-Hückel-like screening model (DESMO) that generalizes the familiar conductor-like screening model (COSMO) to solvents with non-zero ionic strength and furthermore provides a numerical generalization of the Debye-Hückel model that is applicable to non-spherical solute cavities. The numerical implementation of DESMO is based upon the switching/Gaussian (SWIG) method for smooth c...
متن کاملSolvation energies and electronic spectra in polar, polarizable media: Simulation tests of dielectric continuum theory
A dielectric continuum theory for the solvation of a polar molecule in a polar, polarizable solvent is tested using computer simulations of formaldehyde in water. Many classes of experiments, for example those which measure solvent-shifted vertical transition energies or electron transfer rates, require an explicit consideration of the solvent electronic polarization. Due to the computational c...
متن کاملEvaluation of solvation free energies for small molecules with the AMOEBA polarizable force field
The effects of electronic polarization in biomolecular interactions will differ depending on the local dielectric constant of the environment, such as in solvent, DNA, proteins, and membranes. Here the performance of the AMOEBA polarizable force field is evaluated under nonaqueous conditions by calculating the solvation free energies of small molecules in four common organic solvents. Results a...
متن کاملA generalized G-SFED continuum solvation free energy calculation model.
An empirical continuum solvation model, solvation free energy density (SFED), has been developed to calculate solvation free energies of a molecule in the most frequently used solvents. A generalized version of the SFED model, generalized-SFED (G-SFED), is proposed here to calculate molecular solvation free energies in virtually any solvent. G-SFED provides an accurate and fast generalized fram...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Nature Communications
سال: 2021
ISSN: 2041-1723
DOI: 10.1038/s41467-021-23724-6