Structureof Chemisorbed CO2 Species inAmine-Functionalized Mesoporous Silicas Studied by Solid-State NMRand Computer Modeling

		BioNMR > Educational resources > Journal club
Structureof Chemisorbed CO2 Species inAmine-Functionalized Mesoporous Silicas Studied by Solid-State NMRand Computer Modeling

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:

View First Unread

Thread Tools

Search this Thread

Rate Thread

Display Modes

12-29-2016, 09:23 PM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,174

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

Structureof Chemisorbed CO2 Species inAmine-Functionalized Mesoporous Silicas Studied by Solid-State NMRand Computer Modeling

Structureof Chemisorbed CO2 Species inAmine-Functionalized Mesoporous Silicas Studied by Solid-State NMRand Computer Modeling

Lui?s Mafra, Tomaz? C?endak, Sarah Schneider, Paul V. Wiper, Joa?o Pires, Jose? R. B. Gomes and Moise?s L. Pinto

Journal of the American Chemical Society
DOI: 10.1021/jacs.6b11081

Source: Journal of the American Chemical Society

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
[NMR paper] Integrating solid-state NMR and computational modeling to investigate the structure and dynamics of membrane-associated ghrelin. Integrating solid-state NMR and computational modeling to investigate the structure and dynamics of membrane-associated ghrelin. http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.plosone.org-images-pone_120x30.png http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.ncbi.nlm.nih.gov-corehtml-pmc-pmcgifs-pubmed-pmc.gif Related Articles Integrating solid-state NMR and computational modeling to investigate the structure and dynamics of membrane-associated ghrelin. PLoS One. 2015;10(3):e0122444 Authors: ...	nmrlearner	Journal club	0	02-18-2016 08:10 PM
[NMR paper] Proton detection for signal enhancement in solid-state NMR experiments on mobile species in membrane proteins. Proton detection for signal enhancement in solid-state NMR experiments on mobile species in membrane proteins. Related Articles Proton detection for signal enhancement in solid-state NMR experiments on mobile species in membrane proteins. J Biomol NMR. 2015 Oct 22; Authors: Ward ME, Ritz E, Ahmed MA, Bamm VV, Harauz G, Brown LS, Ladizhansky V Abstract Direct proton detection is becoming an increasingly popular method for enhancing sensitivity in solid-state nuclear magnetic resonance spectroscopy. Generally, these experiments...	nmrlearner	Journal club	0	10-24-2015 06:43 PM
Proton detection for signal enhancement in solid-state NMR experiments on mobile species in membrane proteins Proton detection for signal enhancement in solid-state NMR experiments on mobile species in membrane proteins Abstract Direct proton detection is becoming an increasingly popular method for enhancing sensitivity in solid-state nuclear magnetic resonance spectroscopy. Generally, these experiments require extensive deuteration of the protein, fast magic angle spinning (MAS), or a combination of both. Here, we implement direct proton detection to selectively observe the mobile entities in fully-protonated membrane proteins at moderate MAS frequencies. We...	nmrlearner	Journal club	0	10-23-2015 02:14 PM
[NMR paper] Diazole-based powdered cocrystal featuring a helical hydrogen-bonded network: Structure determination from PXRD, solid-state NMR and computer modeling. Diazole-based powdered cocrystal featuring a helical hydrogen-bonded network: Structure determination from PXRD, solid-state NMR and computer modeling. Related Articles Diazole-based powdered cocrystal featuring a helical hydrogen-bonded network: Structure determination from PXRD, solid-state NMR and computer modeling. Solid State Nucl Magn Reson. 2014 Dec 30; Authors: Sardo M, Santos SM, Babaryk AA, López C, Alkorta I, Elguero J, Claramunt RM, Mafra L Abstract We present the structure of a new equimolar 1:1 cocrystal formed by...	nmrlearner	Journal club	0	01-22-2015 01:20 PM
[NMR paper] Computer-intensive simulation of solid-state NMR experiments using SIMPSON. Computer-intensive simulation of solid-state NMR experiments using SIMPSON. http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Computer-intensive simulation of solid-state NMR experiments using SIMPSON. J Magn Reson. 2014 Jul 22;246C:79-93 Authors: Tošner Z, Andersen R, Stevensson B, Edén M, Nielsen NC, Vosegaard T Abstract Conducting large-scale solid-state NMR simulations requires fast computer software potentially in combination with...	nmrlearner	Journal club	0	08-06-2014 08:39 PM
Analysis of sensitivity enhancement by dynamic nuclear polarization in solid-state NMR: a case study of functionalized mesoporous materials From The DNP-NMR Blog: Analysis of sensitivity enhancement by dynamic nuclear polarization in solid-state NMR: a case study of functionalized mesoporous materials Kobayashi, T., et al., Analysis of sensitivity enhancement by dynamic nuclear polarization in solid-state NMR: a case study of functionalized mesoporous materials. Phys Chem Chem Phys, 2013. 15(15): p. 5553-62. http://www.ncbi.nlm.nih.gov/pubmed/23459985	nmrlearner	News from NMR blogs	0	04-17-2013 08:15 PM
Analysis of sensitivity enhancement by dynamic nuclear polarization in solid-state NMR: a case study of functionalized mesoporous materials From the The DNP-NMR Blog: Analysis of sensitivity enhancement by dynamic nuclear polarization in solid-state NMR: a case study of functionalized mesoporous materials Kobayashi, T., et al., Analysis of sensitivity enhancement by dynamic nuclear polarization in solid-state NMR: a case study of functionalized mesoporous materials. Phys Chem Chem Phys, 2013. 15(15): p. 5553-62. http://www.ncbi.nlm.nih.gov/pubmed/23459985	nmrlearner	News from NMR blogs	0	04-15-2013 08:52 AM
Packing Interactions inHydrated and Anhydrous Formsof the Antibiotic Ciprofloxacin: a Solid-State NMR, X-ray Diffraction,and Computer Simulation Study Packing Interactions inHydrated and Anhydrous Formsof the Antibiotic Ciprofloxacin: a Solid-State NMR, X-ray Diffraction,and Computer Simulation Study Lui?s Mafra, Se?rgio M. Santos, Rene?e Siegel, Ine?s Alves, Filipe A. Almeida Paz, Dmytro Dudenko and Hans W. Spiess http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja208647n/aop/images/medium/ja-2011-08647n_0005.gif Journal of the American Chemical Society DOI: 10.1021/ja208647n http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA...	nmrlearner	Journal club	0	12-10-2011 02:38 AM

« 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 On Trackbacks are Off Pingbacks are Off Refbacks are Off