Publications by authors named "Jason Crain"

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Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators.
Almaz Khabibrakhmanov, Dmitry V Fedorov, Alberto Ambrosetti, Jason Crain, Katharine L C Hunt

J Chem Phys· October 2025

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The Role of Counterions in the Assembly of Charged Virus-Like Shells.
Ya-Wen Hsiao, Magnus Hedström, Maxim G Ryadnov, David J Bray, Jason Crain

J Phys Chem B· September 2025

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Quantum Information Perspective on Many-Body Dispersive Forces.
Christopher Willby, Martin Kiffner, Joseph Tindall, Jason Crain, Dieter Jaksch

Phys Rev Lett· September 2025

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Prioritizing quantum computing use cases in the drug discovery and development pipeline.
Arseny Kovyrshin, Lars Tornberg, Jason Crain, Stefano Mensa, Ivano Tavernelli

Drug Discov Today· March 2025

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Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl Channel.
Linda X Phan, Aaron P Owji, Tingting Yang, Jason Crain, Mark S P Sansom

J Chem Theory Comput· January 2025

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A Nonlinear Peptide Topology for Synthetic Virions.
James E Noble, Ya-Wen Hsiao, Ibolya E Kepiro, Emiliana De Santis, Alex Hoose, Jason Crain

ACS Nano· October 2024

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Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl Channel.
Linda X Phan, Aaron P Owji, Tingting Yang, Jason Crain, Mark S P Sansom

bioRxiv· August 2024

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Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals.
Anton Nykänen, Aaron Miller, Walter Talarico, Stefan Knecht, Arseny Kovyrshin, Jason Crain

J Chem Theory Comput· December 2023

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Structure adaptation in Omicron SARS-CoV-2/hACE2: Biophysical origins of evolutionary driving forces.
Ya-Wen Hsiao, David J Bray, Tseden Taddese, Guadalupe Jiménez-Serratos, Jason Crain

Biophys J· October 2023

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Nonadiabatic Nuclear-Electron Dynamics: A Quantum Computing Approach.
Arseny Kovyrshin, Mårten Skogh, Lars Tornberg, Anders Broo, Stefano Mensa, Jason Crain

J Phys Chem Lett· August 2023

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A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born-Oppenheimer formulation of molecular quantum systems.
Arseny Kovyrshin, Mårten Skogh, Anders Broo, Stefano Mensa, Emre Sahin, Jason Crain

J Chem Phys· June 2023

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Accelerating drug target inhibitor discovery with a deep generative foundation model.
Vijil Chenthamarakshan, Samuel C Hoffman, C David Owen, Petra Lukacik, Claire Strain-Damerell, Jason Crain

Sci Adv· June 2023

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Influence of electronic polarization on the binding of anions to a chloride-pumping rhodopsin.
Linda X Phan, Victor Cruces Chamorro, Hector Martinez-Seara, Jason Crain, Mark S P Sansom

Biophys J· April 2023

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Influence of effective polarization on ion and water interactions within a biomimetic nanopore.
Linda X Phan, Charlotte I Lynch, Jason Crain, Mark S P Sansom, Stephen J Tucker

Biophys J· June 2022

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Small molecules enhance the potency of natural antimicrobial peptides.
Valeria Losasso, Khushbu Agarwal, Morris Waskar, Amitabha Majumdar, Jason Crain

Biophys J· February 2022

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Author Correction: Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations.
Payel Das, Tom Sercu, Kahini Wadhawan, Inkit Padhi, Sebastian Gehrmann, Jason Crain

Nat Biomed Eng· August 2021

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Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations.
Payel Das, Tom Sercu, Kahini Wadhawan, Inkit Padhi, Sebastian Gehrmann, Jason Crain

Nat Biomed Eng· June 2021

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Switching Cytolytic Nanopores into Antimicrobial Fractal Ruptures by a Single Side Chain Mutation.
Katharine Hammond, Flaviu Cipcigan, Kareem Al Nahas, Valeria Losasso, Helen Lewis, Jason Crain

ACS Nano· June 2021

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Membrane Binding of Antimicrobial Peptides Is Modulated by Lipid Charge Modification.
Patrick W Simcock, Maike Bublitz, Flaviu Cipcigan, Maxim G Ryadnov, Jason Crain

J Chem Theory Comput· February 2021

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Membrane Permeability in Cyclic Peptides is Modulated by Core Conformations.
Flaviu Cipcigan, Paul Smith, Jason Crain, Anders Hogner, Leonardo De Maria

J Chem Inf Model· January 2021

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Network Topology in Water Nanoconfined between Phospholipid Membranes.
Fausto Martelli, Jason Crain, Giancarlo Franzese

ACS Nano· July 2020

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Modulation of Antimicrobial Peptide Potency in Stressed Lipid Bilayers.
Valeria Losasso, Ya-Wen Hsiao, Fausto Martelli, Martyn D Winn, Jason Crain

Phys Rev Lett· May 2019

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Author Correction: Tuneable poration: host defense peptides as sequence probes for antimicrobial mechanisms.
Marc-Philipp Pfeil, Alice L B Pyne, Valeria Losasso, Jascindra Ravi, Baptiste Lamarre, Jason Crain

Sci Rep· November 2018

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Tuneable poration: host defense peptides as sequence probes for antimicrobial mechanisms.
Marc-Philipp Pfeil, Alice L B Pyne, Valeria Losasso, Jascindra Ravi, Baptiste Lamarre, Jason Crain

Sci Rep· October 2018

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Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions.
Flaviu Cipcigan, Anna Paola Carrieri, Edward O Pyzer-Knapp, Ritesh Krishna, Ya-Wen Hsiao, Jason Crain

J Chem Phys· June 2018

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