Publications by authors named "Bryan M Delfing"

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Free Energy Perturbation Simulations Measure the Change in Binding Affinity of the Aβ25-35 Peptide to the Zwitterionic Bilayer Caused by Oxidation.
Xingyu Luo, Elias Khayat, Steven R Bowers, Bryan M Delfing, Christopher Lockhart

J Chem Inf Model· November 2025

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Ligands binding diffusively to protein target act as inhibitors of protein-protein interactions.
William Jeffries, Bryan M Delfing, Xavier E Laracuente, Xingyu Luo, Audrey Olson

PLoS Comput Biol· September 2025

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The decameric repeat (DR) of PSGL-1 functions as a basic antiviral unit in restricting HIV-1 infectivity.
Yang Han, Leanna Sealey, Yajing Fu, Bryan M Delfing, Christopher Lockhart

bioRxiv· May 2025

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Applying Absolute Free Energy Perturbation Molecular Dynamics to Diffusively Binding Ligands.
Xavier E Laracuente, Bryan M Delfing, Xingyu Luo, Audrey Olson, William Jeffries

J Chem Theory Comput· April 2025

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PSGL-1 excludes HIV Env from virion surface through spatial hindrance involving structural folding of the decameric repeats (DR).
Sameer Tiwari, Bryan M Delfing, Yang Han, Christopher Lockhart, Amrita Haikerwal

bioRxiv· December 2024

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Binding of Inhibitors to Nuclear Localization Signal Peptide from Venezuelan Equine Encephalitis Virus Capsid Protein Explored with All-Atom Replica Exchange Molecular Dynamics.
Bryan M Delfing, Xavier E Laracuente, Xingyu Luo, Audrey Olson, William Jeffries

ACS Omega· September 2024

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Competitive Binding of Viral Nuclear Localization Signal Peptide and Inhibitor Ligands to Importin-α Nuclear Transport Protein.
Bryan M Delfing, Xavier E Laracuente, William Jeffries, Xingyu Luo, Audrey Olson

J Chem Inf Model· July 2024

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Binding of viral nuclear localization signal peptides to importin-α nuclear transport protein.
Bryan M Delfing, Xavier E Laracuente, Audrey Olson, Kenneth W Foreman, Mikell Paige

Biophys J· September 2023

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Can Free Energy Perturbation Simulations Coupled with Replica-Exchange Molecular Dynamics Study Ligands with Distributed Binding Sites?
Christopher Lockhart, Xingyu Luo, Audrey Olson, Bryan M Delfing, Xavier E Laracuente

J Chem Inf Model· August 2023

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Binding of Venezuelan Equine Encephalitis Virus Inhibitors to Importin-α Receptors Explored with All-Atom Replica Exchange Molecular Dynamics.
Bryan M Delfing, Audrey Olson, Xavier E Laracuente, Kenneth W Foreman, Mikell Paige

J Phys Chem B· April 2023

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Lysine Acetylation Changes the Mechanism of Aβ25-35 Peptide Binding and Dimerization in the DMPC Bilayer.
Elias Khayat, Bryan M Delfing, Xavier Laracuente, Audrey Olson, Christopher Lockhart

ACS Chem Neurosci· February 2023

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Met35 Oxidation Hinders Aβ25-35 Peptide Aggregation within the Dimyristoylphosphatidylcholine Bilayer.
Elias Khayat, Christopher Lockhart, Bryan M Delfing, Amy K Smith, Dmitri K Klimov

ACS Chem Neurosci· September 2021

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Partitioning of Aβ Peptide Fragments into Blood-Brain Barrier Mimetic Bilayer.
Christopher M Siwy, Bryan M Delfing, Christopher Lockhart, Amy K Smith, Dmitri K Klimov

J Phys Chem B· March 2021

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Partitioning of Benzoic Acid into 1,2-Dimyristoyl--glycero-3-phosphocholine and Blood-Brain Barrier Mimetic Bilayers.
Christopher M Siwy, Bryan M Delfing, Amy K Smith, Dmitri K Klimov

J Chem Inf Model· August 2020

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