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Questions related from Yun Shi
With Bruker's Topshim program, I have used the following command to shim every new sample: topshim z6 1d optsolvent coil=1H tuneb tunea Now I'd like to use IconNMR to automate this procedure,...
21 August 2019 1,430 5 View
Hi there, I have about ~1 million compounds to cluster. While calculating the fingerprints were relatively fast using Canvas on a desktop computer, I found clustering (by K-Means) very slow. For...
31 May 2018 6,542 6 View
Someone would define Critical Micelle Concentration (CMC) as the concentration of surfactants above which micelles form and all additional surfactants added to the system go to micelles. But...
13 October 2017 8,186 8 View
Hello all, I am running NMR for an aqueous peptide sample in 90% H2O/ 10% D2O. The 1D 1H spectrum collected from a WATERGATE 3-9-19 sequence looked great, with the intensity of peptide peaks being...
18 February 2016 10,027 6 View
Take a theoretical protein of 200 residues for example: there should be 240 N-H HSQC correlations (considering ASN, GLN, and et al) on NMR spectrum. However, due to the efficiency/efficacy of 15N...
10 February 2016 6,621 2 View
Hello, In Bruker Topspin program, using the integr3 command of the shapetool, I can calculate the the power level of a classical shaped pulse (e.g. Gauss) with information of 1. Duration of the...
18 November 2015 3,346 1 View
Hello everyone, I am trying to assign ~500 fluorinated compounds to different cocktails/samples so that there is no overlap even their chemical shifts change significantly (e.g. 30 Hz, or almost...
15 October 2015 3,695 4 View
On www.pdb.org, there are many structures with both proteins and corresponding ligands (small molecules) present. Usually, those ligands are assigned different three-letter codes (similar to other...
02 March 2015 8,671 3 View
I am using Mnova version 6 to analyze my NMR spectra. Can someone tell me how can I actually calculate S/N ratio within this program?
20 May 2014 1,205 3 View
Alright, I understand the origin of Nuclear Overhauser Effect. So right after the formation of NOE, e.g. the bulk magnetization M has increased by dM, how does dM decay? According to T1 or...
25 March 2014 6,107 1 View
I am trying to find a term to describe enzyme inhibitors that are structurally different from the natural substrate (with NO implication on its kinetics of inhibition). I wonder if there is some...
04 February 2014 9,658 2 View
I understand that the change of PMF can be calculated via Jarzynski equality if I have a number of replicate steered MD runs for that process. For example, I can pull an inhibitor from its binding...
15 August 2013 7,125 0 View
I have some enzyme inhibitors that have showed good IC50 and Ki values, but I doubt they are NON-specific inhibitors since their structure consisted of three aromatic systems with only three polar...
24 July 2013 2,578 8 View
I'm sure someone has done this many years ago but Google did not give me much info. Does anyone know where can I get a dialysis tube small enough to put into a regular NMR tube, which has ~5mm...
14 May 2013 9,103 3 View
