Demonstration of open-quantum-system optimal control in dynamic nuclear polarization

		BioNMR > NMR community > News from NMR blogs
Demonstration of open-quantum-system optimal control in dynamic nuclear polarization

Webservers

NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

Thread Tools

Search this Thread

Rate Thread

Display Modes

01-07-2016, 08:36 AM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,777

Points: 193,617, Level: 100

Level up: 0%, 0 Points needed

Activity: 50.7%

Last Achievements

Award-Showcase

NMR Credits: 0

NMR Points: 193,617

Downloads: 0

Uploads: 0

Demonstration of open-quantum-system optimal control in dynamic nuclear polarization

From The DNP-NMR Blog:

Demonstration of open-quantum-system optimal control in dynamic nuclear polarization

Sheldon, S. and D.G. Cory, Demonstration of open-quantum-system optimal control in dynamic nuclear polarization. Physical Review A, 2015. 92(4): p. 042102.

http://link.aps.org/doi/10.1103/PhysRevA.92.042102

Dynamic nuclear polarization (DNP) is used in nuclear magnetic resonance (NMR) to transfer polarization from electron spins to nuclear spins. The resulting nuclear polarization enhancement can, in theory, be two or three orders of magnitude depending on the sample. In solid state systems, however, there are competing mechanisms of DNP, which, when occurring simultaneously, reduce the net polarization enhancement of the nuclear spin. We present a simple quantum description of DNP and apply optimal control theory (OCT) with an open quantum system framework to design pulses that select one DNP process and suppress the others. We demonstrate experimentally an order of magnitude improvement in the DNP enhancement using OCT pulses.

Go to The DNP-NMR Blog for more info.

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
PRESTO polarization transfer to quadrupolar nuclei: implications for dynamic nuclear polarization From The DNP-NMR Blog: PRESTO polarization transfer to quadrupolar nuclei: implications for dynamic nuclear polarization Perras, F.A., T. Kobayashi, and M. Pruski, PRESTO polarization transfer to quadrupolar nuclei: implications for dynamic nuclear polarization. Phys Chem Chem Phys, 2015. 17(35): p. 22616-22. http://www.ncbi.nlm.nih.gov/pubmed/26266874	nmrlearner	News from NMR blogs	0	12-10-2015 01:09 AM
Structure of Colloidal Quantum Dots from Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy From The DNP-NMR Blog: Structure of Colloidal Quantum Dots from Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy Piveteau, L., et al., Structure of Colloidal Quantum Dots from Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy. J Am Chem Soc, 2015. 137(43): p. 13964-71. http://www.ncbi.nlm.nih.gov/pubmed/26473384	nmrlearner	News from NMR blogs	0	11-09-2015 05:03 PM
Dynamic nuclear polarization and Hanle effect in (In,Ga)As/GaAs quantum dots. Role of nuclear spin fluctuations From The DNP-NMR Blog: Dynamic nuclear polarization and Hanle effect in (In,Ga)As/GaAs quantum dots. Role of nuclear spin fluctuations Gerlovin, I.Y., et al., Dynamic nuclear polarization and Hanle effect in (In,Ga)As/GaAs quantum dots. Role of nuclear spin fluctuations. AIP Conference Proceedings, 2013. 1566(1): p. 319-320. http://scitation.aip.org/content/aip/proceeding/aipcp/10.1063/1.4848414	nmrlearner	News from NMR blogs	0	12-06-2014 04:54 AM
Dynamic nuclear polarization and Hanle effect in (In,Ga)As/GaAs quantum dots. Role of nuclear spin fluctuations From The DNP-NMR Blog: Dynamic nuclear polarization and Hanle effect in (In,Ga)As/GaAs quantum dots. Role of nuclear spin fluctuations Gerlovin, I.Y., et al., Dynamic nuclear polarization and Hanle effect in (In,Ga)As/GaAs quantum dots. Role of nuclear spin fluctuations. AIP Conference Proceedings, 2013. 1566(1): p. 319-320. http://scitation.aip.org/content/aip/proceeding/aipcp/10.1063/1.4848414	nmrlearner	News from NMR blogs	0	11-18-2014 01:39 AM
[NMR paper] The Fantastic Four: A plug 'n' play set of optimal control pulses for enhancing NMR spectroscopy. From Mendeley Biomolecular NMR group: The Fantastic Four: A plug 'n' play set of optimal control pulses for enhancing NMR spectroscopy. Journal of magnetic resonance (San Diego, Calif. : 1997) (2013). Pages: 16-31. Manoj Nimbalkar, Burkhard Luy, Thomas E Skinner, Jorge L Neves, Naum I Gershenzon, Kyryl Kobzar, Wolfgang Bermel, Steffen J Glaser et al. We present highly robust, optimal control-based shaped pulses designed to replace all 90° and 180° hard pulses in a given pulse sequence for improved performance. Special attention was devoted to ensuring that the pulses can be simply...	nmrlearner	Journal club	0	10-17-2013 12:49 PM
Symmetry Break of Special Pair: Photochemically Induced Dynamic Nuclear Polarization NMR Confirms Control by Nonaromatic Substituents Symmetry Break of Special Pair: Photochemically Induced Dynamic Nuclear Polarization NMR Confirms Control by Nonaromatic Substituents Karthick Babu Sai Sankar Gupta, A. Alia, Huub J.M. de Groot and Jo?rg Matysik http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja402238w/aop/images/medium/ja-2013-02238w_0006.gif Journal of the American Chemical Society DOI: 10.1021/ja402238w http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA http://feeds.feedburner.com/~r/acs/jacsat/~4/SoHEJYzuguk	nmrlearner	Journal club	0	07-03-2013 01:46 PM
[NMR paper] Symmetry break of special pair: Photochemically induced dynamic nuclear polarization NMR confirms control by nonaromatic substituents. Symmetry break of special pair: Photochemically induced dynamic nuclear polarization NMR confirms control by nonaromatic substituents. Symmetry break of special pair: Photochemically induced dynamic nuclear polarization NMR confirms control by nonaromatic substituents. J Am Chem Soc. 2013 Jun 6; Authors: Sai Sankar Gupta KB, Alia A, de Groot HJ, Matysik J Abstract Despite the high structural symmetry of cofactor arrangement and protein environment, light-induced electron transfer in photosynthetic reaction centers (RCs) of the purple...	nmrlearner	Journal club	0	06-07-2013 10:04 AM
[NMR paper] The Fantastic Four: A plug 'n' play set of optimal control pulses for enhancing NMR spectroscopy. From Mendeley Biomolecular NMR group: The Fantastic Four: A plug 'n' play set of optimal control pulses for enhancing NMR spectroscopy. Journal of magnetic resonance (San Diego, Calif. : 1997) (2013). Pages: 16-31. Manoj Nimbalkar, Burkhard Luy, Thomas E Skinner, Jorge L Neves, Naum I Gershenzon, Kyryl Kobzar, Wolfgang Bermel, Steffen J Glaser et al. We present highly robust, optimal control-based shaped pulses designed to replace all 90° and 180° hard pulses in a given pulse sequence for improved performance. Special attention was devoted to ensuring that the pulses can be simply...	nmrlearner	Journal club	0	04-11-2013 03:08 PM

« Previous Thread | Next Thread »

Posting Rules
You may not post new threads You may not post replies You may not post attachments You may not edit your posts BB code is On Smilies are On [IMG] code is On HTML code is Off Trackbacks are Off Pingbacks are Off Refbacks are Off