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The publication data currently available has been vetted by Vanderbilt faculty, staff, administrators and trainees. The data itself is retrieved directly from NCBI's PubMed and is automatically updated on a weekly basis to ensure accuracy and completeness.

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Results: 1 to 10 of 14

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To Avoid Chasing Incorrect Chemical Structures of Chiral Compounds: Raman Optical Activity and Vibrational Circular Dichroism Spectroscopies.
Polavarapu PL, Covington CL, Raghavan V
(2017) Chemphyschem 18: 2459-2465
MeSH Terms: Alcohols, Alkynes, Circular Dichroism, Furans, Ketones, Lactones, Molecular Structure, Quantum Theory, Sesquiterpenes, Spectrum Analysis, Raman
Added April 10, 2018
0 Communities
1 Members
0 Resources
MeSH Terms
Structural Analysis Using Chiroptical Spectroscopy: Insights and Cautions.
Polavarapu PL
(2016) Chirality 28: 445-52
MeSH Terms: Circular Dichroism, Hydrocarbons, Halogenated, Isoflurane, Models, Molecular, Molecular Structure, Pentanes, Quantum Theory, Spectrum Analysis, Raman, Stereoisomerism
Added April 10, 2018
0 Communities
1 Members
0 Resources
MeSH Terms
Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory.
Norman P, Parello J, Polavarapu PL, Linares M
(2015) Phys Chem Chem Phys 17: 21866-79
MeSH Terms: Base Pairing, Circular Dichroism, DNA, B-Form, Electrons, Models, Molecular, Nucleosides, Nucleosomes, Quantum Theory, Spectrophotometry, Ultraviolet, Thermodynamics
Added April 10, 2018
0 Communities
1 Members
0 Resources
MeSH Terms
Carcinogenesis of urethane: simulation versus experiment.
Lajovic A, Nagy LD, Guengerich FP, Bren U
(2015) Chem Res Toxicol 28: 691-701
MeSH Terms: Carcinogenesis, Carcinogens, DNA, Hydrolysis, Quantum Theory, Thermodynamics, Urethane
Added March 14, 2018
0 Communities
1 Members
0 Resources
7 MeSH Terms
Nitrate in the active site of protein tyrosine phosphatase 1B is a putative mimetic of the transition state.
Kenny PW, Newman J, Peat TS
(2014) Acta Crystallogr D Biol Crystallogr 70: 565-71
MeSH Terms: Biocatalysis, Catalytic Domain, Crystallography, X-Ray, Escherichia coli, Humans, Ligands, Models, Molecular, Molecular Mimicry, Nitrates, Promoter Regions, Genetic, Protein Structure, Secondary, Protein Structure, Tertiary, Protein Tyrosine Phosphatase, Non-Receptor Type 1, Quantum Theory, Recombinant Proteins, Substrate Specificity
Added March 20, 2014
0 Communities
1 Members
0 Resources
16 MeSH Terms
Concerted, highly asynchronous, enzyme-catalyzed [4 + 2] cycloaddition in the biosynthesis of spinosyn A; computational evidence.
Hess BA, Smentek L
(2012) Org Biomol Chem 10: 7503-9
MeSH Terms: Biocatalysis, Cyclization, Macrolides, Phosphorus-Oxygen Lyases, Quantum Theory, Saccharopolyspora
Added February 15, 2016
0 Communities
1 Members
0 Resources
6 MeSH Terms
A single chiroptical spectroscopic method may not be able to establish the absolute configurations of diastereomers: dimethylesters of hibiscus and garcinia acids.
Polavarapu PL, Donahue EA, Shanmugam G, Scalmani G, Hawkins EK, Rizzo C, Ibnusaud I, Thomas G, Habel D, Sebastian D
(2011) J Phys Chem A 115: 5665-73
MeSH Terms: Circular Dichroism, Citrates, Esters, Hibiscus, Molecular Conformation, Quantum Theory, Stereoisomerism, Vibration
Added March 7, 2014
0 Communities
1 Members
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8 MeSH Terms
Compelling computational evidence for the concerted cyclization of the ABC rings of hopene from protonated squalene.
Smentek L, Hess BA
(2010) J Am Chem Soc 132: 17111-7
MeSH Terms: Cyclization, Models, Molecular, Molecular Conformation, Protons, Quantum Theory, Squalene, Triterpenes
Added February 15, 2016
0 Communities
1 Members
0 Resources
7 MeSH Terms
Role of the antenna in tissue selective probes built of lanthanide-organic chelates.
Hess BA, Kedziorski A, Smentek L, Bornhop DJ
(2008) J Phys Chem A 112: 2397-407
MeSH Terms: Chelating Agents, Europium, Heterocyclic Compounds, 1-Ring, Magnetic Resonance Spectroscopy, Quantum Theory
Added February 15, 2016
0 Communities
1 Members
0 Resources
5 MeSH Terms
Guanine alkylation by the potent carcinogen aflatoxin B1: quantum chemical calculations.
Bren U, Guengerich FP, Mavri J
(2007) Chem Res Toxicol 20: 1134-40
MeSH Terms: Aflatoxin B1, Algorithms, Alkylation, Carcinogens, DNA, Energy Transfer, Epoxy Compounds, Guanine, Kinetics, Models, Molecular, Quantum Theory
Added March 26, 2014
0 Communities
1 Members
0 Resources
11 MeSH Terms