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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,...
08 August 2019 5,792 5 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...
02 February 2016 9,134 3 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...
02 February 2016 1,108 4 View
Hello there, Assuming there is limited amount of sample (proteins and small molecules) with limited solubilities, how can you increase signal-to-noise ratio? The purpose is to solve protein 3D...
01 January 2015 7,089 4 View
I understand metadynamics is an efficient way of sampling by adding bias potential to already-sampled states (conformations etc.). Now I have a protein-ligand system. I wonder if the initial...
10 October 2013 5,691 1 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...
08 August 2013 5,307 0 View
Jarzynski's Equality relates work done during a process (e.g. steered molecular dynamics) to the Helmholtz free energy. I wonder if this requires my MD simulation to be NVT (not NPT)? If I use...
06 June 2013 7,473 6 View
