This version provides a full rebuild of the input files for the FreeSolv database, and also updates all calculated values via a fresh set of calculations, as further discussed in https://github.com/MobleyLab/FreeSolv/pull/28 and in a paper submitted to the Journal of Chemical and Engineering Data (a link to a preprint will be posted in the README.md as soon as it is available). Additional calculated values are added, such as enthalpies of hydration and electrostatic and nonpolar components of the hydration free energy. This update remedies problems with earlier versions of the database where (for example) some topology files contained water molecules whereas others did not, etc. These issues were present since input files were pulled togeth...
International audienceWe assess the performance of molecular density functional theory (MDFT) to pre...
We report a simple universal method to systematically improve the accuracy of hydration free energie...
An implicit solvent model described by a non-simple dielectric medium is used for the prediction of ...
This version provides a full rebuild of the input files for the FreeSolv database, and also updates ...
This provides input files, results, and raw energy data associated with the v0.5 update of the FreeS...
This work provides a curated database of experimental and calculated hydration free energies for sma...
This work provides a curated database of experimental and calculated hydration free energies for sma...
Solvation free energies can now be calculated precisely from molecular simulations, providing a valu...
Introduces automatically-generated input files for CHARMM, DESMOND, and LAMMPS, and alternate GROMAC...
This work provides a curated database of experimental and calculated hydration free energies for sma...
Free energy calculations play an essential role in the study of physical transformations and chemica...
Alchemical free energy calculations are an increasingly important modern simulation technique to cal...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
This dataset includes underlying data for the publication "Evaluating parameterization protoco...
International audienceWe assess the performance of molecular density functional theory (MDFT) to pre...
International audienceWe assess the performance of molecular density functional theory (MDFT) to pre...
We report a simple universal method to systematically improve the accuracy of hydration free energie...
An implicit solvent model described by a non-simple dielectric medium is used for the prediction of ...
This version provides a full rebuild of the input files for the FreeSolv database, and also updates ...
This provides input files, results, and raw energy data associated with the v0.5 update of the FreeS...
This work provides a curated database of experimental and calculated hydration free energies for sma...
This work provides a curated database of experimental and calculated hydration free energies for sma...
Solvation free energies can now be calculated precisely from molecular simulations, providing a valu...
Introduces automatically-generated input files for CHARMM, DESMOND, and LAMMPS, and alternate GROMAC...
This work provides a curated database of experimental and calculated hydration free energies for sma...
Free energy calculations play an essential role in the study of physical transformations and chemica...
Alchemical free energy calculations are an increasingly important modern simulation technique to cal...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
This dataset includes underlying data for the publication "Evaluating parameterization protoco...
International audienceWe assess the performance of molecular density functional theory (MDFT) to pre...
International audienceWe assess the performance of molecular density functional theory (MDFT) to pre...
We report a simple universal method to systematically improve the accuracy of hydration free energie...
An implicit solvent model described by a non-simple dielectric medium is used for the prediction of ...