PT  - JOURNAL ARTICLE
AU  - Omer Tayfuroglu
AU  - Muslum Yildiz
AU  - Lee-Wright Pearson
AU  - Abdulkadir Kocak
TI  - An Accurate Free Energy Method for Solvation of Organic Compounds and Binding to Proteins
AID  - 10.1101/2020.05.26.116459
DP  - 2020 Jan 01
TA  - bioRxiv
PG  - 2020.05.26.116459
4099  - http://biorxiv.org/content/early/2020/05/28/2020.05.26.116459.short
4100  - http://biorxiv.org/content/early/2020/05/28/2020.05.26.116459.full
AB  - Here, we introduce a new strategy to estimate free energies using single end-state molecular dynamics simulation trajectories. The method is adopted from ANI-1ccx neural network potentials (Machine Learning) for the Atomic Simulation Environment (ASE) and predicts the single point energies at the accuracy of CCSD(T)/CBS level for the entire configurational space that is sampled by Molecular Dynamics (MD) simulations. Our preliminary results show that the method can be as accurate as Bennet-Acceptance-Ration (BAR) with much reduced computational cost. Not only does it enable to calculate solvation free energies of small organic compounds, but it is also possible to predict absolute and relative binding free energies in ligand-protein complex systems. Rapid calculation also enables to screen small organic molecules from databases as potent inhibitors to any drug targets.Competing Interest StatementThe authors have declared no competing interest.