Nonadiabatic Nuclear-Electron Dynamics: A Quantum Computing Approach
- Arseny Kovyrshin
- Mårten Skogh
- et al.
- 2023
- Journal of Physical Chemistry Letters
Publications
47 results for Jason Crain
A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born-Oppenheimer formulation of molecular quantum systems
- Arseny Kovyrshin
- Mårten Skogh
- et al.
- 2023
- Journal of Chemical Physics
Accelerating drug target inhibitor discovery with a deep generative foundation model
- Vijil Chenthamarakshan
- Samuel C. Hoffman
- et al.
- 2023
- Science Advances
Coarse-grained intermolecular interactions on quantum processors
- Lewis W. Anderson
- Martin Kiffner
- et al.
- 2022
- Physical Review A
Simulation of large molecular systems with electronically-derived forces
- Jony Castangna
- Fausto Martelli
- et al.
- 2021
- Computer Physics Communications
Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations
- Payel Das
- Tom Sercu
- et al.
- 2021
- Nature Biomedical Engineering
Membrane Binding of Antimicrobial Peptides Is Modulated by Lipid Charge Modification
- Patrick W. Simcock
- Maike Bublitz
- et al.
- 2021
- JCTC
Modulation of Antimicrobial Peptide Potency in Stressed Lipid Bilayers
- Valeria Losasso
- Ya Wen Hsiao
- et al.
- 2019
- Physical Review Letters
Electronic coarse graining: Predictive atomistic modeling of condensed matter
- Flaviu Cipcigan
- Jason Crain
- et al.
- 2019
- Reviews of Modern Physics
Tuneable poration: host defense peptides as sequence probes for antimicrobial mechanisms
- Marc-Philipp Pfeil
- Alice L. B. Pyne
- et al.
- 2018
- Scientific Reports