Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone.

scientific article published on 7 September 2015

Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone. is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1039/C5CP04405G
P698PubMed publication ID26343351

P50authorTimur BiktagirovQ83223779
P2093author name stringDeniz Sezer
Sami Emre Küçük
P2860cites workUCSF Chimera--a visualization system for exploratory research and analysisQ27860666
Scalable molecular dynamics with NAMDQ27860718
Liquid state DNP of water at 9.2 T: an experimental access to saturationQ30598729
Quantitative cw Overhauser effect dynamic nuclear polarization for the analysis of local water dynamicsQ30670932
Liquid state dynamic nuclear polarization of ethanol at 3.4 T (95 GHz).Q30785665
High-field liquid state NMR hyperpolarization: a combined DNP/NMRD approachQ30839740
High-field dynamic nuclear polarization in aqueous solutions.Q33429226
Dynamic nuclear polarization coupling factors calculated from molecular dynamics simulations of a nitroxide radical in waterQ33488204
Dynamic nuclear polarization of water by a nitroxide radical: rigorous treatment of the electron spin saturation and comparison with experiments at 9.2 TeslaQ33488207
Dynamic nuclear polarization of 13C in aqueous solutions under ambient conditionsQ33506911
(1)H and (13)C dynamic nuclear polarization in aqueous solution with a two-field (0.35 T/14 T) shuttle DNP spectrometerQ33508648
Optimization of dynamic nuclear polarization experiments in aqueous solution at 15 MHz/9.7 GHz: a comparative study with DNP at 140 MHz/94 GHz.Q33573613
Dynamics and state of lipid bilayer-internal water unraveled with solution state 1H dynamic nuclear polarizationQ33851827
Site-specific hydration dynamics in the nonpolar core of a molten globule by dynamic nuclear polarization of waterQ33857018
Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicalsQ35685661
Dynamic nuclear polarization at high magnetic fields in liquids.Q38009411
Parametrization, molecular dynamics simulation, and calculation of electron spin resonance spectra of a nitroxide spin label on a polyalanine alpha-helixQ41948351
Pair dynamics and the intermolecular nuclear Overhauser effect (NOE) in liquids analysed by simulation and model theories: application to an ionic liquidQ43724220
(13)C dynamic nuclear polarization:  an alternative detector for recycled-flow NMR experimentsQ44966492
Molecular simulations for dynamic nuclear polarization in liquids: a case study of TEMPOL in acetone and DMSO.Q51009816
Computation of DNP coupling factors of a nitroxide radical in toluene: seamless combination of MD simulations and analytical calculations.Q51599563
Interplay of intrinsic, environmental, and dynamic effects in tuning the EPR parameters of nitroxides: further insights from an integrated computational approach.Q51626190
Rationalizing Overhauser DNP of nitroxide radicals in water through MD simulations.Q53663904
Quantum mechanical continuum solvation models.Q55041134
Optimization and prediction of the electron-nuclear dipolar and scalar interaction in H and C liquid state dynamic nuclear polarizationQ57250385
P433issue38
P407language of work or nameEnglishQ1860
P304page(s)24874-24884
P577publication date2015-10-01
P1433published inPhysical Chemistry Chemical PhysicsQ3018671
P1476titleCarbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone
P478volume17