[NMR paper] Systematic QM/MM Study for Predicting (31)P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment
Systematic QM/MM Study for Predicting (31)P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment
NMR (nuclear magnetic resonance) spectroscopy allows for important atomistic insights into the structure and dynamics of biological macromolecules; however, reliable assignments of experimental spectra are often difficult. Herein, quantum mechanical/molecular mechanical (QM/MM) calculations can provide crucial support. A major problem for the simulations is that experimental NMR signals are time-averaged over much longer time scales, and...
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[NMR paper] Ligand 1 H NMR Chemical Shifts as Accurate Reporters for Protein-Ligand Binding Interfaces in Solution
Ligand 1 H NMR Chemical Shifts as Accurate Reporters for Protein-Ligand Binding Interfaces in Solution
The availability of high-resolution 3D structural information is crucial for investigating guest-host systems across a wide range of fields. In the context of drug discovery, the information is routinely used to establish and validate structure-activity relationships, grow initial hits from screening campaigns, and to guide molecular docking. For the generation of protein-ligand complex structural information, X-ray crystallography is the experimental method of choice, however, with...
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[NMR paper] Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment.
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment.
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment.
J Chem Theory Comput. 2017 Feb 14;:
Authors: Jose KV, Raghavachari K
Abstract
We present an efficient implementation of the molecules-in-molecules (MIM) fragment-based quantum chemical method for the evaluation of NMR chemical shifts of large...
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[NMR paper] The NMR solution structure and characterization of pH dependent chemical shifts of th
The NMR solution structure and characterization of pH dependent chemical shifts of the beta-elicitin, cryptogein.
Related Articles The NMR solution structure and characterization of pH dependent chemical shifts of the beta-elicitin, cryptogein.
J Biomol NMR. 1998 Nov;12(4):523-34
Authors: Gooley PR, Keniry MA, Dimitrov RA, Marsh DE, Keizer DW, Gayler KR, Grant BR
The NMR structure of the 98 residue beta-elicitin, cryptogein, which induces a defence response in tobacco, was determined using 15N and 13C/15N labelled protein samples. In aqueous...
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[NMR paper] The solution NMR structure of glucosylated N-glycans involved in the early stages of
The solution NMR structure of glucosylated N-glycans involved in the early stages of glycoprotein biosynthesis and folding.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.pubmedcentral.nih.gov-corehtml-pmc-pmcgifs-pubmed-pmc.gif Related Articles The solution NMR structure of glucosylated N-glycans involved in the early stages of glycoprotein biosynthesis and folding.
EMBO J. 1997 Jul 16;16(14):4302-10
Authors: Petrescu AJ, Butters TD, Reinkensmeier G, Petrescu S, Platt FM, Dwek RA, Wormald MR
Glucosylated oligomannose N-linked...
P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment - ACS Publications
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