pyMSER─An Open-Source Library for Automatic Equilibration Detection in Molecular Simulations
- Felipe L. Oliveira
- Binquan Luan
- et al.
- 2024
- JCTC
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29 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
Protein Structure Prediction with High Degrees of Freedom in a Gate-Based Quantum Computer
- Jaya Vasavi Pamidimukkala
- Soham Bopardikar
- et al.
- 2024
- JCTC
Nonadiabatic Molecular Dynamics with Fermionic Subspace-Expansion Algorithms on Quantum Computers
- Anthony Gandon
- Alberto Baiardi
- et al.
- 2024
- JCTC
Quantum Algorithm for Imaginary-Time Green’s Functions
- Diksha Dhawan
- Dominika Zgid
- et al.
- 2024
- JCTC
Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method
- Werner Dobrautz
- Igor O. Sokolov
- et al.
- 2024
- 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