pyMSER - An open-source library for automatic equilibration detection in molecular simulations
- Felipe Lopes de Oliveira
- Binquan Luan
- et al.
- 2024
- JCTC
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25 results at JCTC
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
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
A Perspective on Protein Structure Prediction Using Quantum Computers
- Hakan Doga
- Bryan Raubenolt
- et al.
- 2024
- JCTC
Hierarchical Clifford Transformations to Reduce Entanglement in Quantum Chemistry Wave Functions
- Ryan V. Mishmash
- Tanvi P. Gujarati
- et al.
- 2023
- 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