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NMR processing:
MDD
NMR assignment:
Backbone:
Autoassign
MARS
UNIO Match
PINE
Side-chains:
UNIO ATNOS-Ascan
NOEs:
UNIO ATNOS-Candid
UNIO Candid
ASDP
Structure from NMR restraints:
Ab initio:
GeNMR
Cyana
XPLOR-NIH
ASDP
UNIO ATNOS-Candid
UNIO Candid
Fragment-based:
BMRB CS-Rosetta
Rosetta-NMR (Robetta)
Template-based:
GeNMR
I-TASSER
Refinement:
Amber
Structure from chemical shifts:
Fragment-based:
WeNMR CS-Rosetta
BMRB CS-Rosetta
Homology-based:
CS23D
Simshift
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:
Shiftcor
UNIO Shiftinspector
LACS
CheckShift
RefDB
NMR model quality:
NOEs, other restraints:
PROSESS
PSVS
RPF scores
iCing
Chemical shifts:
PROSESS
CheShift2
Vasco
iCing
RDCs:
DC
Anisofit
Pseudocontact shifts:
Anisofit
Protein geomtery:
Resolution-by-Proxy
PROSESS
What-If
iCing
PSVS
MolProbity
SAVES2 or SAVES4
Vadar
Prosa
ProQ
MetaMQAPII
PSQS
Eval123D
STAN
Ramachandran Plot
Rampage
ERRAT
Verify_3D
Harmony
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:
camLILA
ccSOL
Camfold
camGroEL
Zyggregator
Isotope labeling:
UPLABEL
Solid-state NMR:
sedNMR


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Old 03-18-2008, 12:43 AM
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Default Unanswered: NMR of a few billion (different) RNA molecules?

Hey,

I am working on a VHDL-to-DNA compiler, and one of the inputs has to be RNA molecules that can be used without interfering with the operation of other RNA molecules in the logic circuit or within the solution in general. This would require a simulation of the size of 2^(4^(N)) where N = the number of nucleotides of the RNA molecules. This is computationally infeasible (319 years on a gigahertz machine, a few minutes on a petahertz machine, but these are not generally accessible, and then there's memory IO, anyway, it's just not optimal).

Instead: what if I threw all of these molecules together, let them react, and then find the ones that did not react, that did not combine with the others? I figure this is where NMR comes in. Would this be possible with current NMR technology? What should I look up?

A guy by the name of lupine_85 in #biology on freenode said I'd need some well plates, and if the plate can't have that many wells, then just make an automatic loader with an arm. But I don't see any reason to use wells since it's all mixed and there's nothing specific going on -- I just need to get out a list of the molecules resulting from all of the interactions.

Thoughts? Any software I should look into? Anybody know of some good NMR machines, or how to build one?

- Bryan
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