Chlorinated organic formation in odor control scrubbers using hypochlorite?

I'm involved in a study of odor control technologies for municipal wastewater treatment plant. One of the control options involves a chemical 2-stage (acid/alkaline) packed bed scrubber. The...

03 March 2021 3,661 2 View

Which fluorescent dye to use for measuring total ROS production?

Is DCFDA appropriate for measuring total ROS production, or can it only detect certain types of ROS? If I want to measure total ROS production, which dye should I use?

01 March 2021 9,447 3 View

Does any one can help me choose a reasonable basis set for intermediate metal ions interactions with guanine (i.e Fe2+, Mn2+, Cu2+ and exc.)?

Hello every body Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic...

01 March 2021 6,187 2 View

Tooth extraction and subsequent dental implant placement in Sprague-Dawley rats induce differential changes in anterior digastric myofibre size and ?

01 March 2021 7,254 3 View

How to define tie constraint between rigid body and another part in dynamic explicit model of Abaqus?

Hi dear researchers I connected a rigid body into the part of my structure by tie constraint and then I added displacement to rigid body, in static general step every thing is fine and these two...

28 February 2021 3,442 2 View

How can we theoretically calculate Elemental analysis(percentage) of atoms in covalent organic framework?

For example in one research article the Elemental analysis values of COF-TpPa-1 ( Triformylphloroglucinol (Tp) (63 mg, 0.3 mmol), Paraphenylenediamine (Pa-1) (48 mg, 0.45 mmol) are as follows...

24 February 2021 1,265 6 View

Is there any teachers based in UK who would like to take part in my study?

24 February 2021 4,833 3 View

Inpatient DBT to reduce parasuicidal behaviour?

Currently trying to obtain as many pieces of research as possible for my dissertation around the implementation of DBT within the inpatient unit for those with a diagnosis of BPD. Primarily...

23 February 2021 5,654 2 View

Thermal reduction of graphene oxide.?

I am trying to reduce graphene oxide by thermally but I have no proper information regarding this. Can any one help me regarding the details about temperature and time for the reduction of...

23 February 2021 4,155 4 View

Alginate and silk fibroin hydrogels toxic to cells?

Hello, I asm currently working with alginate and silk fibroin hydrogels. I prepared a blend of alginate and aqueous silk fibroin (straight from dialysis) and resorted to ionic crosslinking to...

23 February 2021 8,249 2 View

Can i use MM-PBSA to calculate the binding energy of a glycan ligand? ad how?

I have a protein-ligand (glycan) complex and want to do an MM-PBSA analysis using AMBERTOOLS after doing MDS (NAMD). What are the files necessary I should prepare for glycan? Note: I used...

30 December 2020 2,658 2 View

Energy minimization using QM/MM in Gromacs?

Hello, I am trying to perform QM/MM simulations using Gromacs 2016.5, especially to model a transition state for a reaction. I found this tutorial that uses the Linear Transit approach :...

18 October 2020 4,810 3 View

How to perform MMPBSA using Gromacs ??

Can anyone suggest me the proper way to perform MMPBSA using Gromacs ??

11 October 2020 5,203 3 View

What is the alternative for G_MMPBSA for latest versions (After v5.1.~) of GROMACS?

Hello Researchers The support for g_mmpbsa is not extended for the latest versions of gromacs (2020). I have already performed 200ns simulations and wish to perform PBSA calculations. What could...

28 September 2020 9,840 2 View

How to provide two index files in Gromacs MMPBSA analysis?

I have made a protein-protein docking and performed simulations using Gromacs. I was to make MMPBSA study on it. 1. The docked complexes residues are not in a continuous sequence. (eg. Chain A has...

28 June 2020 2,543 6 View

G_mmpbsa stuck at reading .tpr?

After successfully carrying out a 10ns MD simulation of a protein-ligand complex from gromacs, i use the files obtained from the final mdrun to calculate g_mmpbsa. However, the process is stuck at...

23 June 2020 9,029 5 View

How can I calculate BEs of specific residues with ligand? Is it possible to use MM/PBSA method?

I did MD simulation using gromacs. Now I need to calculate BEs of some residues with my ligand? Can I use index group and calculate the specific residues in MM/PBSA? Will it give total BEs of...

24 January 2020 7,278 3 View

Can I run MM/PBSA on multiple cores?

Hello everyone, I'm running MMPBSA by using the g_mmpbsa tool for GROMACS. However, it runs extremely slow even though it's claimed that by default it uses all the processors:...

20 January 2020 964 1 View

No title

Head-space Shimadzu GC-17A gas chromatography (Shimadzu Europa GmbH, Duisburg, Germany) was performed by using a flame ionization detector for the quantitative determination of sevoflurane loading...

02 January 2020 983 1 View

How can I calculate BEs of specific residues with ligand? Is it possible to use MM/PBSA method?

I did MD simulation using gromacs. Now I need to calculate BEs of some residues with my ligand? Can I use index group and calculate the specific residues in MM/PBSA? Will it give total BEs of...

31 December 2019 2,088 3 View