Protein Structure Refinement and Prediction via NMR Chemical Shifts and Quantum Chemistry

No abstract is available for this paper.

• Publication year

  1995

• Venue

  Journal of the American Chemical Society

• Publication date

  1995-04-01

• Fields of study

  Biology, Chemistry

• Identifiers
  DOI 10.1021/JA00118A016
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• No references are available for this paper.

• Synthesis and Antimicrobial Activity of Methyl 2‐(2‐(2‐Arylquinazolin‐4‐yl)sulfanyl)acetylamino Alkanoates

  2018cites this paper
• Synthesis and Antimicrobial Activity of Methyl 2‐(2‐(2‐Arylquinazolin‐4‐yl)oxy) Acetylamino Alkanoates

  2018cites this paper
• A simple graphical approach to predict local residue conformation using NMR chemical shifts and density functional theory

  2016cites this paper
• A systematic study on RNA NMR chemical shift calculation based on the automated fragmentation QM/MM approach

  2016cites this paper
• Parameters, Calculation of Nuclear Magnetic Resonance

  2014cites this paper
• Correction of erroneously packed protein's side chains in the NMR structure based on ab initio chemical shift calculations.

  2014cites this paper
• Simulation of NMR observables of carbohydrates (FULL VERSION of Recent Advances in Computational Predictions of NMR Parameters for Structure Elucidation of Carbohydrates: Methods and Limitations , DOI: 10.1039/b000000x)

  2013cites this paper
• Recent advances in computational predictions of NMR parameters for the structure elucidation of carbohydrates: methods and limitations.

  2013cites this paper
• Utility of 1H NMR chemical shifts in determining RNA structure and dynamics.

  2013cites this paper
• Chemical shift prediction for protein structure calculation and quality assessment using an optimally parameterized force field.

  2012cites this paper
• Toward the quantum chemical calculation of nuclear magnetic resonance chemical shifts of proteins

  2011cites this paper
• Prediction of protein 13Cα NMR chemical shifts using a combination scheme of statistical modeling and quantum-mechanical analysis

  2011cites this paper
• Local protein backbone folds determined by calculated NMR chemical shifts

  2011cites this paper
• NMR-Based Structural Modeling of Graphite Oxide Using Multidimensional 13C Solid-State NMR and ab Initio Chemical Shift Calculations

  2010cites this paper
• Protein structure refinement using 13C alpha chemical shift tensors.

  2009cites this paper
• Proteins and Model Systems: Spectral Analyses

  2009cites this paper
• Solid-state 17O NMR studies of organic and biological molecules

  2008cites this paper
• Structural characterization of proteins involved in cellular signaling and trafficking

  2008cites this paper
• Structural characterization of an anhydrous polymorph of paclitaxel by solid-state NMR.

  2007cites this paper
• Empirical isotropic chemical shift surfaces

  2007cites this paper
• Chemical Shifts in Biochemical Systems

  2007cites this paper
• Structural Analysis Enhancements for Natural Products

  2007cites this paper
• Solid-State Effects on NMR Chemical Shifts

  2007cites this paper
• Spectral fitting for signal assignment and structural analysis of uniformly 13C-labeled solid proteins by simulated annealing based on chemical shifts and spin dynamics

  2007cites this paper
• Quantum mechanical calculations of conformationally relevant 1H and 13C NMR chemical shifts of N-, O-, and S-substituted calixarene systems.

  2007cites this paper
• Enhancing Crystal-Structure Prediction with NMR Tensor Data

  2006cites this paper
• From structure to chemical shift and vice-versa

  2005cites this paper
• Toward direct determination of conformations of protein building units from multidimensional NMR experiments VI. Chemical shift analysis of his to gain 3D structure and protonation state information

  2005cites this paper
• 3D Structure Elucidation Using NMR Chemical Shifts

  2005cites this paper
• CSGT-DFT calculation of 13C and 15N NMR shielding of the backbone amide group, 13Cα, and 13Cβ in ω-Conotoxin GVIA

  2004cites this paper
• Calculations of chemical shieldings: Theory and applications

  2004cites this paper
• On NMR isotropic chemical shift surfaces of peptide models

  2004cites this paper
• Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N‐formyl‐serinamide, a model for polar side‐chain containing peptides

  2003cites this paper
• Rapid and accurate calculation of protein 1H, 13C and 15N chemical shifts

  2003influential citation
• Computer processing techniques in high-resolution NMR

  2002cites this paper
• Use of chemical shifts in macromolecular structure determination.

  2002cites this paper
• Direct NMR observation and DFT calculations of a hydrogen bond at the active site of a 44 kDa enzyme

  2002cites this paper
• Chemical shift driven geometry optimization

  2002cites this paper
• Multidimensional 2H-Based NMR Methods for Resonance Assignment, Structure Determination, and The Study of Protein Dynamics

  2002cites this paper
• Study of the temperature‐dependent conformational averaging of 1H NMR resonances in vinylcyclopropane through the use of ab initio methodology and Boltzmann statistics

  2002cites this paper
• 13Cα and 13Cβ chemical shifts as a tool to delineate β-hairpin structures in peptides

  2001cites this paper
• Intraresidue 1H-15N-13C′ and 1Hα-13Cα-13C′ dipole-CSA relaxation interference as a source of constraints for structural refinement of metal-binding sites in zinc-finger proteins

  2001cites this paper
• Derivation of 13C chemical shift surfaces for the anomeric carbons of oligosaccharides and glycopeptides using ab initio methodology

  2001cites this paper
• NMR, IR, Mossbauer and quantum chemical investigations of metalloporphyrins and metalloproteins

  2001cites this paper
• Toward direct determination of conformations of protein building units from multidimensional NMR experiments part II: a theoretical case study of formyl-L-valine amide.

  2001cites this paper
• Solid -State NMR of High Spin Nuclei With Large Quadrupolar Coupling Constants.

  2000cites this paper
• Toward direct determination of conformations of protein building units from multidimensional NMR experiments I. A theoretical case study of For‐Gly‐NH2 and For‐L‐Ala‐NH2

  2000cites this paper
• Cα and Cβ Carbon-13 Chemical Shifts in Proteins From an Empirical Database

  1999cites this paper
• Determination of order parameters and correlation times in proteins: A comparison between Bayesian, Monte Carlo and simple graphical methods

  1999cites this paper
• Recent developments in solid-state nuclear magnetic resonance of quadrupolar nuclei and applications to biological systems.

  1998cites this paper
• A conformational equilibrium in a protein fragment caused by two consecutive capping boxes: 1H‐, 13C‐NMR, and mutational analysis

  1998cites this paper
• The use of 2H, 13C, 15N multidimensional NMR to study the structure and dynamics of proteins.

  1998cites this paper
• The use of chemical shifts and their anisotropies in biomolecular structure determination.

  1998cites this paper
• Recent developments in solid-state nuclear magnetic resonance of quadrupolar nuclei and applications to biological systems

  1998cites this paper
• Protein chemical shift analysis: a practical guide

  1998cites this paper
• Protein chemical shifts.

  1997cites this paper
• Constrained Refinement Based on NOE and Chemical Shift Information: The Monomer Form of Arginine–Vasopressin‐like Insect Factor

  1997cites this paper
• NMR study of silk I structure of Bombyx mori silk fibroin with 15N- and 13C-NMR chemical shift contour plots

  1997cites this paper
• Ab initio Calculations of the NMR Chemical Shift

  1996cites this paper
• Recent progress in understanding chemical shifts.

  1996cites this paper
• Prospects for resonance assignments in multidimensional solid-state NMR spectra of uniformly labeled proteins

  1996cites this paper
• Multidimensional NMR of macromolecules

  1996cites this paper
• Deuteron 2D exchange sample-turning NMR: determination of interbond angles

  1996cites this paper
• UNDERSTANDING NMR CHEMICAL SHIFTS

  1996cites this paper
• Relayed anisotropy correlation NMR: determination of dihedral angles in solids

  1996cites this paper
• Chemical shifts in proteins come of age

  1995cites this paper
• Calibration of ring-current effects in proteins and nucleic acids

  1995cites this paper