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small molecules solvationi want someone work with me a long term like 9 months and he or she knows coding languages because we will run code with python and doing simulationsnow my Dr. diced to choose two which is 1: freesolv 2:SAMPL1 and here the note he write and the references he gave menow i want to write two pages with references first page frresolv second page SAMPL1collect the data and parameterize themthen we will see what nextthere is no styleand this is the references1 GitHub – choderalab/FreeSolv: Experimental and calculated small molecule hydration free energies
2 Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations
3 Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations
4 Alchemical prediction of hydration free energies for SAMPL
5 FreeSolv: a database of experimental and calculated hydration free energies, with input files
6 Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions
7 Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry
8 Blind prediction of solvation free energies from the SAMPL4 challenge
9 Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules
10 Small molecule hydration energy and entropy from 3D-RISM
