Design of target specific peptide inhibitors using generative deep learning and molecular dynamics simulations
We introduce a computational approach for the design of target-specific peptides. Our
method integrates a Gated Recurrent Unit-based Variational Autoencoder with Rosetta …
method integrates a Gated Recurrent Unit-based Variational Autoencoder with Rosetta …
Assessing the Performance of Peptide Force Fields for Modeling the Solution Structural Ensembles of Cyclic Peptides
J Miao, AP Ghosh, MN Ho, C Li, X Huang… - The Journal of …, 2024 - ACS Publications
Molecular dynamics simulation is a powerful tool for characterizing the solution structural
ensembles of cyclic peptides. However, the ability of simulation to recapitulate experimental …
ensembles of cyclic peptides. However, the ability of simulation to recapitulate experimental …