Juan Carlos Muñoz García

12 Questions 9 Answers 0 Followers

Questions related from Juan Carlos Muñoz García

Why is NMR transverse relaxation generally absent in solids?

I've read solid state NMR paper claiming that transverse relaxation is generally absent in solids but didn't find why. My understanding is that the non secular parts (J(w) and J(2w)) of transverse...

16 August 2017 9,049 2 View

Do you know any good source of information on how to set up MD simulations of carbohydrate-based hydrogels?

I'd like to know where to start with to simulate a gel phase. Force field (I've seen that COMPASS is usually employed), what's the difference in terms of parameters with respect the usual...

08 February 2017 7,327 8 View

How do you process a STD-NMR spectrum with iNMR?

I want to process STD-NMR spectra with iNMR but I couldn't find a way to do FT separately on the on-resonance and off-resonance FIDs and generate both 1H spectra

07 September 2016 811 3 View

Do you know a good/fast tool to analyse protein-lipid interactions from a MD trajectory (GROMACS trajectory)?

I mean the number of contacts per protein residue with different different parts of the lipids. It more or less can be done in GROMACS, but you need to create many indexes for each trajectory, so...

20 November 2014 6,127 2 View

Which is the most correct way to quantitate the relative integrals in a WaterLOGSY experiment, by area or lineshape integration as in STD-NMR? Why?

I'd like to know which method is more accurate and conceptually correct to integrate WaterLOGSY experiments, either by integration of area or by integration based on lineshape (relative to another...

13 October 2014 1,568 3 View

Problem inserting protein into a POPC bilayer?

I’m trying to embed a GPCR-ligand complex into a 128-lipid POPC bilayer (popc128a.pdb structure from Peter Tieleman’s group) using the following set of commands with GROMACS 4.6.5 (of course the...

27 May 2014 2,025 4 View

Why do constraints equal all-bonds during production run?

I’m quite new with GROMACS. I come from using AMBER for a long time and after doing quite a few GROMACS tutorials I’ve found in all of them that the variable “constraints" is set to “all-bonds”...

03 April 2014 6,415 4 View

Do you know any software/script to obtain chemical shift values from the chemical shift tensors (SSNMR in oriented samples)?

18 February 2014 2,074 4 View

Which software or webserver would you suggest me for Normal Mode Analysis of GPCRs?

I want to carry out some Normal Mode analysis of GPCRs. I ask you for advice on the best software or, even better, web server to do it.

14 February 2014 6,190 2 View

How can you do Homology Modelling of a protein-ligand complex using just one template for the protein and just one template for the ligand?

I want to do homology modelling (using MODELLER) of a protein based on just one template because it is so far the only template of a particular protein state of its family I' m interest in....

05 February 2014 775 1 View

How can you convert SSNMR chemical shift values externally referenced to adamantane to TSP referenced values?

I´m trying to find the relationship between adamantane and TSP-referenced chemical shifts to convert between each other.

09 January 2014 6,766 2 View

Can Educational-Use-Only Pymol be used together with Autodock Vina Plugin to carry out docking?

I want to install the Vina plugin for Pymol and I'd like to know if the Educational-Use-Only version is good for that or if the professional version is necessary?

08 January 2014 5,466 2 View