Dynamics-Based Peptide-MHC Binding Optimization by a Convolutional Variational Autoencoder: A Use-Case Model for CASTELO
- David R. Bell
- Giacomo Domeniconi
- et al.
- 2021
- JCTC
Publications
32 results at JCTC
Dynamically polarizable force fields for surface simulations via multi-output classification neural networks
- Nicodemo Di Pasquale
- Joshua D. Elliott
- et al.
- 2021
- JCTC
Improved Accuracy on Noisy Devices by Nonunitary Variational Quantum Eigensolver for Chemistry Applications
- Francesco Benfenati
- Guglielmo Mazzola
- et al.
- 2021
- JCTC
Membrane Binding of Antimicrobial Peptides Is Modulated by Lipid Charge Modification
- Patrick W. Simcock
- Maike Bublitz
- et al.
- 2021
- JCTC
The Role of Chemical Heterogeneity in Surfactant Adsorption at Solid-Liquid Interfaces
- Jason Klebes
- Sophie Finnigan
- et al.
- 2020
- JCTC
Reducing Qubit Requirements for Quantum Simulations Using Molecular Point Group Symmetries
- Kanav Setia
- Richard Chen
- et al.
- 2020
- JCTC
Efficient Algorithm for the Topological Characterization of Worm-like and Branched Micelle Structures from Simulations
- Breanndan O. Conchuir
- Kirk Gardner
- et al.
- 2020
- JCTC
Gauge Fixing for Heat-Transport Simulations
- Aris Marcolongo
- Loris Ercole
- et al.
- 2020
- JCTC
Molecular Simulations Identify Binding Poses and Approximate Affinities of Stapled α-Helical Peptides to MDM2 and MDMX
- Joseph A. Morrone
- Alberto Perez
- et al.
- 2017
- JCTC
Computed Binding of Peptides to Proteins with MELD-Accelerated Molecular Dynamics
- Joseph A. Morrone
- Alberto Perez
- et al.
- 2017
- JCTC