{"repo":"MobleyLab/FreeSolv","free":true,"listed":false,"github":"https://github.com/MobleyLab/FreeSolv","clone":"git clone https://github.com/MobleyLab/FreeSolv.git","description":"Experimental and calculated small molecule hydration free energies","language":"Python","stars":141,"topics":["free-energies","hydration","solvation","experimental-data","calculated-values","python","experimental-values","database"],"license":"CC-BY-4.0","category":"databases-storage","readme_excerpt":"FreeSolv: Experimental and Calculated Small Molecule Hydration Free Energies This repository provides an issue tracker and revision control for the FreeSolv database, initially described in JCAMD (10): http://dx.doi.org/10.1007/s10822-014-9747-x. If you find any issues, please raise an issue in the issue tracker or file a pull request! Releases are automatically assigned unique DOIs via Zenodo. Latest release: Abstract: This work provides a curated database of experimental and calculated hydration free energies for small molecules in water, along with experimental values and input files. Experimental values are taken from prior literature and will continue to be curated, with updated experimental references and data added as it becomes available. Calculated values are based on the GAFF small molecule force field in TIP3P water with AM1-BCC charges, as in the provided parameter files. Values were calculated using the GROMACS simulation package, with full details given in references cited within the database itself. This database builds on previous work from the Mobley lab and others, and extends the prior database. With deposition in eScholarship, the database is now versioned, allowing citation of specific versions of the database, and easier updates. Background: This page provides an update of David Mobley's hydration free energy database. The current goal is to provide curated calculated and experimental values for every molecule which the Mobley group has studied at any po","default_branch":null,"files":null,"tree":[],"storefront":"/r/MobleyLab","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/MobleyLab/FreeSolv/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}