Publications by authors named "Isaiah Sumner"

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Kinetic and Thermodynamic Investigation into the Formation of Diol-Boric Acid Complexes Using NMR and Computational Analysis.
Brandy L Davidson, Elaina Manyin, Nathan E Morris, Isaiah Sumner, Brycelyn M Boardman

ACS Omega· November 2025

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The Lysine Deprotonation Mechanism in a Ubiquitin Conjugating Enzyme.
Alexis J Wathan, Nicole M Deschene, Joseph M Litz, Isaiah Sumner

J Phys Chem B· May 2025

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Rare Events Sampling Methods for Quantum and Classical Ab Initio Molecular Dynamics.
Srinivasan S Iyengar, H Bernhard Schlegel, Isaiah Sumner, Junjie Li

J Phys Chem A· July 2024

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On the Possibility That Bond Strain Is the Mechanism of RING E3 Activation in the E2-Catalyzed Ubiquitination Reaction.
Jay-Anne K Johnson, Isaiah Sumner

J Chem Inf Model· December 2022

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A conserved asparagine in a ubiquitin-conjugating enzyme positions the substrate for nucleophilic attack.
Walker M Jones, Aaron G Davis, R Hunter Wilson, Katherine L Elliott, Isaiah Sumner

J Comput Chem· August 2019

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Far-Infrared Synchrotron Spectroscopy and Quantum Chemical Calculations of the Potentially Important Interstellar Molecule, 2-Chloroethanol.
Rebekah M Soliday, Hayley Bunn, Isaiah Sumner, Paul L Raston

J Phys Chem A· February 2019

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Comment on "Revisiting the formation of cyclic clusters in liquid ethanol" [J. Chem. Phys. 144, 154302 (2016)].
Killian Hull, Rebekah M Soliday, Isaiah Sumner, Paul L Raston

J Chem Phys· February 2019

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Molecular dynamics simulations reveal a new role for a conserved active site asparagine in a ubiquitin-conjugating enzyme.
R Hunter Wilson, Serban Zamfir, Isaiah Sumner

J Mol Graph Model· September 2017

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The Disulfide Bonds within BST-2 Enhance Tensile Strength during Viral Tethering.
Kelly E Du Pont, Aidan M McKenzie, Oleksandr Kokhan, Isaiah Sumner, Christopher E Berndsen

Biochemistry· February 2016

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Mechanical dissociation of the M-band titin/obscurin complex is directionally dependent.
Tracy A Caldwell, Isaiah Sumner, Nathan T Wright

FEBS Lett· July 2015

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Gauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare events.
Prasad Phatak, Isaiah Sumner, Srinivasan S Iyengar

J Phys Chem B· August 2012

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Proton transport pathways in [NiFe]-hydrogenase.
Isaiah Sumner, Gregory A Voth

J Phys Chem B· March 2012

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Analysis of Hydrogen Tunneling in an Enzyme Active Site using von Neumann Measurements.
Isaiah Sumner, Srinivasan S Iyengar

J Chem Theory Comput· January 2010

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Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory.
Isaiah Sumner, Srinivasan S Iyengar

J Chem Phys· August 2008

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Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspective.
Srinivasan S Iyengar, Isaiah Sumner, Jacek Jakowski

J Phys Chem B· June 2008

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Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.
Isaiah Sumner, Srinivasan S Iyengar

J Phys Chem A· October 2007

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Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique.
Jacek Jakowski, Isaiah Sumner, Srinivasan S Iyengar

J Chem Theory Comput· September 2006

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