Dataset supporting the University of Southampton Doctoral Thesis "Protein-ligand binding free energies from Ab-Initio quantum mechanical calculations".
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资源简介：
This dataset is supporting the University of Southampton Doctoral Thesis "Protein-ligand binding free energies from Ab-Initio quantum mechanical calculations". The data included are the input and output files required to run the computational simulations that are described in my thesis. The data includes: /Amber20_Inputs: Input files for MM-PBSA/GBS and NMODE calculations for Amber20 /MM-GBSA: MM-GBSA output energies /MM-PBSA: MM-PBSA output energies /Nmode_Energies: Nmode output energies.
创建时间：
2023-07-07
