Dipolar Couplings, Chemical Shifts, and Protein Structure
NMRPipe: a Comprehensive Software System for Biomolecular NMR
Special Applications: NMR Drug Screening, Automation, and so on
Dipolar Couplings, Chemical Shifts, and Protein Structure
Miscellaneous
Frank's CV, Recent Slides, and Thesis

 

 

 

  Frank Delaglio, Ph.D.

  Software Science Consultant
  13840 Grey Colt Drive
  North Potomac MD 20878 USA


  Tel: 301 806-0867
  Fax: 301 309-8717
  E-mail: delaglio@nmrscience.com


Dipolar Couplings, Chemical Shifts, and Protein Structure

Conventional NMR Structure Data Ubiquitin: Protein Fold Ubiquitin: H-atoms Ubiquitin: Network of H-H Distances 5 Angstroms or Less
C-alpha Vs C-Beta Chemical Shift by Residue Type (TALOS Database) C-alpha Vs C-Beta Secondary Shift by Residue Type (TALOS Database) Ubiquitin: C-Alpha Vs C-Beta Colorized by Secondary Structure C-Alpha and C-Beta Secondary Shift Distributions for Sheet and Helix
TALOS Protein Backbone Residue Triplet TALOS Backbone Angle Prediction: Consensus (good) Result TALOS TALOS Secondary Shift Phi/Psi Surfaces and Backbone Chemical Shift Predictions
Cartoon of Molecule in Bicelle Liquid Crystal Dipolar Coupling: Mathematical Expression and Alignment Tensor Dipolar Coupling: Linear Coefficient Expression, Observed vs SVD Fit Dipolar Coupling: Use of Two Tensors to Reduce Ambiguity
Dipolar Coupling: Sidechain Orientation by Relation to Backbone Dipolar Coupling Stereochemical Analysis: Observed vs Fit for Wrong Model Dipolar Coupling Stereochemical Analysis: Observed vs Fit for Correct Model Dipolar Couplings Can Reveal Structural Details that are Difficult to Characterize from Distances
Refinement of Fold Against HN-N DC: DC Agreement Changes Drastically, Structure Does Not X-Ray Backbone Angles Superimposed on Ideal Geometry Yields Bad Fold Ubiquitin: Backbone Fold Ubiquitin: HN-N Bond Vector Orientations are Not Random or Uniform Ubiquitin: HN-N Bond Vector Orientations are Not Random or Uniform HN-N Bond Vector Orientation Surfaces for Two Proteins are Distinct and Not Uniform
Structure Determination by NMR Homology: Molecular Fragment Replacement (MFR) Ramachandran Trajectory of 7-Residue Fragments from NMR Homology Search MFR Phi/Psi Estimates for Ubiquitin are Mostly Unambiguous Refinement of Crude MFR Starting Structure from Average Phi/Psi MFR Can Estimate Tensor Parameters before Structure is Known MFR Tensor Magnitude Estimates Reveal Dynamics
Three Stage MFR Protocol: Search with Free Tensor, Search with Fixed Tensor, Refine Fragments Protocol for MFR Torsion Forces During Simulated Annealing DYNAMO Simulated Annealing Script DYNAMO Annealing Display for a Gamma-S Refinement with MFR Torsions and Sparse NOEs Results for MFR Structure Determination of Gamma-S Crystallin

Under construction ... more to come ...


[ Home ] [ Terms of Use ] [ Copyright ]
last updated: July 2008 / big frank

Contact site designer mimi at mdelaglio@hotmail.com