Publications by authors named "Joseph D Larkin"

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RETRACTED: Maiti et al. Ameliorative Properties of Boronic Compounds in In Vitro and In Vivo Models of Alzheimer's Disease. 2020, , 6664.
Panchanan Maiti, Jayeeta Manna, Zoe N Burch, Denise B Flaherty, Joseph D Larkin

Int J Mol Sci· July 2025

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CIFDock: A novel CHARMM-based flexible receptor-flexible ligand docking protocol.
Sai L Vankayala, Luke C Warrensford, Amanda R Pittman, Benjamin C Pollard, Fiona L Kearns, Joseph D Larkin

J Comput Chem· January 2022

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RETRACTED: Ameliorative Properties of Boronic Compounds in In Vitro and In Vivo Models of Alzheimer's Disease.
Panchanan Maiti, Jayeeta Manna, Zoe N Burch, Denise B Flaherty, Joseph D Larkin

Int J Mol Sci· September 2020

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Modeling Boronic Acid Based Fluorescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic Acid.
Fiona L Kearns, Carrie Robart, M Trent Kemp, Sai Lakshmana Vankayala, Brette M Chapin, Joseph D Larkin

J Chem Inf Model· May 2019

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Monosubstituted Phenylboronic Acids, R-B(OH) (R = CH, CHCH, CHNH, CHOH, and CHF): A Computational Investigation.
Niny Z Rao, Joseph D Larkin, Charles W Bock

Struct Chem· August 2017

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Disaggregation is a Mechanism for Emission Turn-On of ortho-Aminomethylphenylboronic Acid-Based Saccharide Sensors.
Brette M Chapin, Pedro Metola, Sai Lakshmana Vankayala, H Lee Woodcock, Tiddo J Mooibroek, Joseph D Larkin

J Am Chem Soc· April 2017

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Elucidating a chemical defense mechanism of Antarctic sponges: A computational study.
Sai Lakshmana Vankayala, Fiona L Kearns, Bill J Baker, Joseph D Larkin, H Lee Woodcock

J Mol Graph Model· January 2017

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A Comparison of the Structure and Bonding in the Aliphatic Boronic R-B(OH) and Borinic R-BH(OH) acids (R=H; NH, OH, and F): A Computational Investigation.
Niny Z Rao, Joseph D Larkin, Charles W Bock

Struct Chem· August 2016

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Comparison of Three Chain-of-States Methods: Nudged Elastic Band and Replica Path with Restraints or Constraints.
Peng Tao, Milan Hodošček, Joseph D Larkin, Yihan Shao, Bernard R Brooks

J Chem Theory Comput· September 2012

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Heats of Formation for the Boronic Acids R-B(OH) and Boroxines RBO (R=H, Li, HBe, HB, HC, HN, HO, F, and Cl) Calculated at the G2, G3, and G4 Levels of Theory.
Charles W Bock, Joseph D Larkin

Comput Theor Chem· April 2012

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Thermodynamics of boroxine formation from the aliphatic boronic acid monomers R-B(OH)2 (R = H, H3C, H2N, HO, and F): a computational investigation.
Krishna L Bhat, George D Markham, Joseph D Larkin, Charles W Bock

J Phys Chem A· July 2011

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MSCALE: A General Utility for Multiscale Modeling.
H Lee Woodcock, Benjamin T Miller, Milan Hodoscek, Asim Okur, Joseph D Larkin

J Chem Theory Comput· April 2011

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Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian.
An Ghysels, H Lee Woodcock, Joseph D Larkin, Benjamin T Miller, Yihan Shao

J Chem Theory Comput· February 2011

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A computational investigation of the nitrogen-boron interaction in o-(N,N-dialkylaminomethyl)arylboronate systems.
Joseph D Larkin, John S Fossey, Tony D James, Bernard R Brooks, Charles W Bock

J Phys Chem A· December 2010

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Computational investigation of the oxidative deboronation of boroglycine, H2N-CH2-B(OH)2, Using H2O and H2O2.
Joseph D Larkin, George D Markham, Matt Milkevitch, Bernard R Brooks, Charles W Bock

J Phys Chem A· October 2009

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A computational characterization of boron-oxygen multiple bonding in HN=CH-CH=CH-NH-BO.
Joseph D Larkin, Krishna L Bhat, George D Markham, Tony D James, Bernard R Brooks

J Phys Chem A· September 2008

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Dimers of boroglycine and methylamine boronic acid: a computational comparison of the relative importance of dative versus hydrogen bonding.
Joseph D Larkin, Matt Milkevitch, Krishna L Bhat, George D Markham, Bernard R Brooks

J Phys Chem A· January 2008

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A computational investigation of the geometrical structure and protodeboronation of boroglycine, H2N-CH2-B(OH)2.
Joseph D Larkin, Krishna L Bhat, George D Markham, Bernard R Brooks, Jack H Lai

J Phys Chem A· July 2007

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Hydrogen bridging in the compounds X2H (X=Al,Si,P,S).
Zachary T Owens, Joseph D Larkin, Henry F Schaefer

J Chem Phys· October 2006

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Structure of the boronic acid dimer and the relative stabilities of its conformers.
Joseph D Larkin, Krishna L Bhat, George D Markham, Bernard R Brooks, Henry F Schaefer

J Phys Chem A· September 2006

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Assessing alkyl-, silyl-, and halo-substituent effects on the electron affinities of silyl radicals.
Joseph D Larkin, Charles W Bock, Henry F Schaefer Iii

J Phys Chem A· November 2005

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The ability of silylenes to bind excess electrons: electron affinities of SiX(2), and SiXY species (X,Y=H,CH(3),SiH(3),F,Cl,Br).
Joseph D Larkin, Henry F Schaefer

J Chem Phys· November 2004

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