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Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation
The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free energy difference between two states.
Graph-convolution neural network-based flexible docking utilizing coarse-grained distance matrix
Prediction of protein-ligand complexes for flexible proteins remains still a challenging problem in computational structural biology and drug design.
On-the-fly Prediction of Protein Hydration Densities and Free Energies using Deep Learning
These molecular interaction fields are mapped to the corresponding 3D image of hydration occupancy using a neural network based on an U-Net architecture.
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