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README.md

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-license: apache-2.0
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+# LigBoundConf 2.0
+
+LigBoundConf is a set of high-quality drug-like bound ligand structures in the Protein Data Bank (PDB). The original set contains three sets 
+of structures: "raw” structures taken directly from the PDB, "bound” structures, obtained by performing a local minimization of the ligand 
+in the presence of the protein pocket with an empirical force field, and “global minimum” structures, obtained by finding the lowest energy 
+conformation of the ligand with an empirical force field and implicit water solvation model.
+
+LigBoundConf 2.0 is a neutral subset of LigBoundConf in which we have recalculated the "bound" and "global minimum" structures in vaccuo 
+without an implicit solvent. To obtain the "bound” structures we sought to relieve any artificial high-energy artifacts from the deposited PDB
+structures. We did this by running a local minimization with the semi-empirical quantum chemistry method GFN2-xTB using the “crude” 
+convergence criteria. This ensured that artifacts were removed without significantly altering the bound pose of the ligand. We then performed 
+single point energy (SPE) density fucntional theory (DFT) calculations at the ωB97M-D3(BJ)/def2-TZVPPD level of theory.
+
+To obtain the "global minimum” structures, we used the CREST enumeration method with 50 conformers, which uses the same GFN2-xTB energy 
+function to search for low energy gas phase structures. We took the lowest energy structure as the ``global minimum” conformation and 
+performed a SPE DFT calculation at the same ωB97M-D3(BJ)/def2-TZVPPD level of theory. 
+
+The LigBoundConf 2.0 neutral dataset ended up with 3132 ligands.
+
+This dataset is used to validate the StrainRelief method presented in here ([code](https://github.com/prescient-design/StrainRelief)). 
+
+---
+license: apache-2.0
+---