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Justin K White
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Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes
PS Hudson, JK White, FL Kearns, M Hodoscek, S Boresch, HL Woodcock
Biochimica et Biophysica Acta (BBA)-General Subjects 1850 (5), 944-953, 2015
302015
Thiamin Diphosphate Activation in 1-Deoxy-d-xylulose 5-Phosphate Synthase: Insights into the Mechanism and Underlying Intermolecular Interactions
JK White, S Handa, SL Vankayala, DJ Merkler, HL Woodcock
The journal of physical chemistry B 120 (37), 9922-9934, 2016
202016
Identification and characterization of noncovalent interactions that drive binding and specificity in DD-peptidases and β-lactamases
JC Hargis, SL Vankayala, JK White, HL Woodcock
Journal of chemical theory and computation 10 (2), 855-864, 2014
132014
Can molecular dynamics and QM/MM solve the penicillin binding protein protonation puzzle?
JC Hargis, JK White, Y Chen, HL Woodcock
Journal of chemical information and modeling 54 (5), 1412-1424, 2014
82014
Mechanistic studies of 1-deoxy-d-xylulose-5-phosphate synthase from Deinococcus radiodurans
S Handa, DR Dempsey, D Ramamoorthy, N Cook, WC Guida, ...
Biochemistry & molecular biology journal 4 (1), 2018
72018
Investigations into the Non-Mevalonate Isoprenoid Biosynthesis Pathway's First Two Enzymes utilizing Hybrid QM/MM Techniques
JK White
University of South Florida, 2017
2017
Elucidating the thiamine diphosphate activation mechanism in 1-deoxy-d-xylulose 5-phosphate synthase: A hybrid QM/MM reaction path study
JK White, HL Woodcock
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 247, 2014
2014
Elucidating protonation states, intermolecular interactions, and reaction mechanisms that drive binding and specificity in DD-peptidases and beta-lactamases
JC Hargis, SL Vankayala, JK White, HL Woodcock
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 247, 2014
2014
Can peptidomimetic antibiotics overcome bacterial resistance? Elucidating molecular level binding and specificity details of DD-peptidases and beta-lactamases
JC Hargis, SL Vankayala, JK White, HL Woodcock
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 247, 2014
2014
Off-Path simulation method: A new chain-of-replica approach for sampling reaction processes
JK White, M Hodoscek, HL Woodcock
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 245, 2013
2013
Can QM/MM NBO and charge perturbation analyses solve the penicillin binding protein protonation puzzle?
JC Hargis, JK White, HL Woodcock
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 244, 2012
2012
Semiconductor Lasers and Amplifiers-35-GHz Intrinsic Bandwidth for Direct Modulation in 1.3-mm Semiconductor Lasers Subject to Strong Injection Locking
SK Hwang, JM Liu, JK White
IEEE Photonics Technology Letters 16 (4), 972-974, 2004
2004
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