[NMR paper] A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Mo?ller-Plesset perturbation theory.
Related ArticlesA 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.
[NMR paper] Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
Related Articles Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
Phys Chem Chem Phys. 2013 Apr 12;
Authors: Tan HJ, Bettens RP
Abstract
NMR chemical shift is a molecular property that can be computed from first principles. In this work we show that by utilizing our combined fragmentation method (CFM), one is able to accurately compute this property for small proteins. Without nonbonded interactions, the root mean...
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A General Method for Constructing Atomic-ResolutionRNA Ensembles using NMR Residual Dipolar Couplings: The Basis forInterhelical Motions Revealed
A General Method for Constructing Atomic-ResolutionRNA Ensembles using NMR Residual Dipolar Couplings: The Basis forInterhelical Motions Revealed
Loi?c Salmon, Gavin Bascom, Ioan Andricioaei and Hashim M. Al-Hashimi
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja400920w/aop/images/medium/ja-2013-00920w_0006.gif
Journal of the American Chemical Society
DOI: 10.1021/ja400920w
http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA
http://feeds.feedburner.com/~r/acs/jacsat/~4/hvS4n8AO9ys
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03-29-2013 07:07 AM
[NMR paper] Discovery and validation of SIRT2 inhibitors based on tenovin-6: use of a ¹H-NMR method to assess deacetylase activity.
Discovery and validation of SIRT2 inhibitors based on tenovin-6: use of a ¹H-NMR method to assess deacetylase activity.
Related Articles Discovery and validation of SIRT2 inhibitors based on tenovin-6: use of a ¹H-NMR method to assess deacetylase activity.
Molecules. 2012;17(10):12206-24
Authors: Pirrie L, McCarthy AR, Major LL, Mork?nait? V, Zubrien? A, Matulis D, Lain S, Lebl T, Westwood NJ
Abstract
The search for potent and selective sirtuin inhibitors continues as chemical tools of this type are of use in helping to assign the function...
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03-22-2013 06:10 PM
[NMR paper] A General Method for Constructing Atomic-Resolution RNA Ensembles using NMR Residual Dipolar Couplings: The Basis for Inter-helical Motions Revealed.
A General Method for Constructing Atomic-Resolution RNA Ensembles using NMR Residual Dipolar Couplings: The Basis for Inter-helical Motions Revealed.
Related Articles A General Method for Constructing Atomic-Resolution RNA Ensembles using NMR Residual Dipolar Couplings: The Basis for Inter-helical Motions Revealed.
J Am Chem Soc. 2013 Mar 8;
Authors: Salmon L, Bascom GD, Andricioaei I, Al-Hashimi HM
Abstract
The ability to modulate alignment and measure multiple independent sets of NMR residual dipolar couplings (RDCs) has made it possible...
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03-12-2013 07:09 PM
Uncovering symmetry-breaking vector and reliability order for assigning secondary structures of proteins from atomic NMR chemical shifts in amino acids
Uncovering symmetry-breaking vector and reliability order for assigning secondary structures of proteins from atomic NMR chemical shifts in amino acids
Abstract Unravelling the complex correlation between chemical shifts of 13 C α, 13 C β, 13 C�, 1 H α, 15 N, 1 H N atoms in amino acids of proteins from NMR experiment and local structural environments of amino acids facilitates the assignment of secondary structures of proteins. This is an important impetus for both determining the three-dimensional structure and understanding the biological function of proteins. The previous...
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11-14-2011 08:45 AM
A new method for the determination of free L: -carnitine in serum samples based on high field single quantum coherence filtering (1)H-NMR spectroscopy.
A new method for the determination of free L: -carnitine in serum samples based on high field single quantum coherence filtering (1)H-NMR spectroscopy.
A new method for the determination of free L: -carnitine in serum samples based on high field single quantum coherence filtering (1)H-NMR spectroscopy.
Anal Bioanal Chem. 2011 Jan 11;
Authors: Tsiafoulis CG, Exarchou V, Tziova PP, Bairaktari E, Gerothanassis IP, Troganis AN
The rapid and accurate determination of specific metabolites present in biofluids is a very demanding task which is essential...
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01-12-2011 11:11 AM
[NMR paper] SOS-NMR: a saturation transfer NMR-based method for determining the structures of pro
SOS-NMR: a saturation transfer NMR-based method for determining the structures of protein-ligand complexes.
Related Articles SOS-NMR: a saturation transfer NMR-based method for determining the structures of protein-ligand complexes.
J Am Chem Soc. 2004 Mar 3;126(8):2390-8
Authors: Hajduk PJ, Mack JC, Olejniczak ET, Park C, Dandliker PJ, Beutel BA
An NMR-based alternative to traditional X-ray crystallography and NMR methods for structure-based drug design is described that enables the structure determination of ligands complexed to virtually...
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11-24-2010 09:25 PM
[NMR paper] Automated assignment of NOESY NMR spectra using a knowledge based method (KNOWNOE).
Automated assignment of NOESY NMR spectra using a knowledge based method (KNOWNOE).
Related Articles Automated assignment of NOESY NMR spectra using a knowledge based method (KNOWNOE).
J Biomol NMR. 2002 Aug;23(4):271-87
Authors: Gronwald W, Moussa S, Elsner R, Jung A, Ganslmeier B, Trenner J, Kremer W, Neidig KP, Kalbitzer HR
Automated assignment of NOESY spectra is a prerequisite for automated structure determination of biological macromolecules. With the program KNOWNOE we present a novel, knowledge based approach to this problem. KNOWNOE...
A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Mo?ller-Plesset perturbation theory.
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