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NMR processing:
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UNIO Candid
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Structure from NMR restraints:
Ab initio:
GeNMR
Cyana
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Fragment-based:
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Template-based:
GeNMR
I-TASSER
Refinement:
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Structure from chemical shifts:
Fragment-based:
WeNMR CS-Rosetta
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Homology-based:
CS23D
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Torsion angles from chemical shifts:
Preditor
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Secondary structure from chemical shifts:
CSI (via RCI server)
TALOS
MICS caps, β-turns
d2D
PECAN
Flexibility from chemical shifts:
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Interactions from chemical shifts:
HADDOCK
Chemical shifts re-referencing:
Shiftcor
UNIO Shiftinspector
LACS
CheckShift
RefDB
NMR model quality:
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RDCs:
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Protein geomtery:
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Ramachandran Plot
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Verify_3D
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NMR spectrum prediction:
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V-NMR
Flexibility from structure:
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Methyl S2
B-factor
Molecular dynamics:
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Chemical shifts prediction:
From structure:
Shiftx2
Sparta+
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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:
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Old 05-10-2013, 07:03 PM
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Default A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Mo?ller-Plesset perturbation theory.

A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Mo?ller-Plesset perturbation theory.

Related Articles A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Mo?ller-Plesset perturbation theory.

J Chem Phys. 2013 May 7;138(17):174104

Authors: Maurer M, Ochsenfeld C

Abstract
An atomic-orbital (AO) based formulation for calculating nuclear magnetic resonance chemical shieldings at the second-order Mo?ller-Plesset perturbation theory level is introduced, which provides a basis for reducing the scaling of the computational effort with the molecular size from the fifth power to linear and for a specific nucleus to sublinear. The latter sublinear scaling in the rate-determining steps becomes possible by avoiding global perturbations with respect to the magnetic field and by solving for quantities that involve the local nuclear magnetic spin perturbation instead. For avoiding the calculation of the second-order perturbed density matrix, we extend our AO-based reformulation of the Z-vector method within a density matrix-based scheme. Our pilot implementation illustrates the fast convergence with respect to the required number of Laplace points and the asymptotic scaling behavior in the rate-determining steps.


PMID: 23656111 [PubMed - in process]



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