What is the best way to parameterize a novel residue for Xplor-NIH?

I want to obtain the NMR structure of a synthetic peptide using Xplor-NIH. The compound has a residue that does not appear in the FF of the Xplor-NIH and I am interested in parametrizing it....

09 October 2018 1,796 1 View

Why when I try to refine the structure of a peptide with Xplor-NIH the following error occurs?

annealtt.py(48): protocol.genExtendedStructure() fixupCovalentGeom: Covalent geometry still violated at exit. ........ As a result, some angles and dihedrals are violated, and structures are not...

08 September 2018 8,596 0 View

During an MD simulation the disulfide bonds are increasing over time, can someone help us with this?

We are doing a molecular dynamic simulation with GROMACS using the AMBER force field. During the simulation the disulfide bonds are increasing over time. We set the bridge manually with pdb2gmx...

05 June 2015 5,689 3 View

Why does blocking with my immunogenic peptide cause nuclear fluorescence in ICC?

Hi all, I am validating a polyclonal antibody raised against human ANT4, through WB and ICC. In most of my controls, the antibody shows very little off-target binding, but when I pre-incubate the...

03 March 2021 5,999 3 View

What is your perception on using visual analysis or quantitative approaches to evaluate data from single-case research designs (n of 1 trials)?

Results of single-case research designs (i.e., n-of-1 trials) are often evaluated by visually inspecting the time-series graph and computing quantitative indices. A question our research team is...

03 March 2021 687 1 View

How to approach CFD simulation results of a flow past a cylinder?

Hi all, I'm doing a transient simulation of flow past a rectangular cylinder close to the free surface. As far as I'm concerned, the common practice is to discard the initial stages of the...

25 February 2021 1,348 3 View

No title

23 February 2021 4,014 3 View

How to reduce static electricity of powder after lyophilization?

I am working on synthesizing and then purifying peptides using the SPPS system. After purification of the peptide, the peptide powder is obtained using a freeze dryer. When measuring the powder,...

22 February 2021 10,099 5 View

How to find out the problem of VMD software when i run it?

Hello I try to install and run the VMD software on windows 10 (64-bit).It doesn`t work and it is closed when I run it. I checked all of tutorials, videos and documents. But they did not work...

22 February 2021 8,211 3 View

Can we remove the fmoc group after peptide cleavage?

I have synthesized the peptide using Fmoc based solid phase peptide synthesis. Also I have cleaved the peptide from the resin and lyophilized it, but later realized that, I forgot to deprotect the...

21 February 2021 4,537 3 View

How T cells recognise non-peptide antigens?

This might sound very basic question, but please share with me an explanation of how the T cell is activated when the antigen is not a peptide? What happens? And what are the molecules involved in...

21 February 2021 564 3 View

Rdf of atoms from a COM or point in lammps or VMD?

Hello all, as I understand there isn't any straight way to get an rdf of atoms from the center of mass or a coordinate of specific atoms in lammps. I wonder if anyone know any trick or way to get...

16 February 2021 2,517 2 View

How to visualize stress in a coating defined by "Skin" in Abaqus?

Hello All! I'm trying to model a contact between a coated substrate and a tip in Abaqus. The coating is ultra-thin compared to the geometry of the substrate. So I defined the coating using the...

16 February 2021 1,594 3 View