Is g_mmpbsa calcualtion can be done using 2022.2 version of gromacs ? If yes how can it be intergrated with 2022.2 version of gromacs ?

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Suitable framework for federated learning experiments?

As we have TFF and PySyft which are most commonly being used for testing FL algorithms, which one goes better with IoT devices?

22 September 2020 4,407 3 View

How to find transmitted and received signals of two antennas system in HFSS?

I have designed two same antennas, one is transmitting antenna and other is receiving antenna, both are in far field of each others and antennas are in face to face orientation.

11 June 2020 8,285 7 View

Is it possible to find simulated result of fidelity factor of transmitted and received pulses using HFSS? If yes, then please guide me how to do?

I am using transient solution type in HFSSv15, and two same UWB Antennas are in far field of each other. One antenna is transmitting and other antenna is receiving antenna.

07 June 2020 5,822 1 View

Can I use one facet of a multidimensional latent variable questinaairre/scale?

I wish to use self-monitoring scale developed by Richard D. Lennox and Raymond N. Wolfe ("Revision of self-monitoring"). It is a 2 factor structure scale with total 13 items- (1) ability to modify...

17 May 2020 8,027 3 View

Why is sodium metabisulphite a better reducing agent than ferrous sulphate for Cr(VI) reduction?

I am looking for a reason as so what makes the sodium metabisulphite reduce Cr(VI) efficiently

28 February 2020 1,746 1 View

How to measure particle size of Single walled carbon nanotubes (SWCNT) in DLS?

I have made a solution of SWCNT + Hydrogen peroxide + Phosphate buffer saline. I want to analyze the particle size distribution at different intervals of time. when i did DLS with Malvern...

18 January 2020 6,024 2 View

Current research in improving VAR model for multivariate time series prediction?

Hello all, In my research to do a anomaly detection in multivariate time series data, the approach that i am choosing involves the prediction of next step from the target variable and...

09 December 2019 4,320 3 View

I am trying to simulate Incremental sheet metal forming using Abaqus Explicit. Why i see excessive rotations and distortions when i use finer mesh ?

I am trying to simulate Incremental sheet metal forming for a variable wall angle conical frustum when i use finer mesh size. I wish to know the following : 1) how do i choose the optimum mesh...

24 May 2019 5,768 3 View

How to Detect RNA binding amino acid in a protein?

Dear all Can you suggest any method for the detection of RNA binding site in the protein without using radioactive substances. Thanks in advance. Cheers

12 September 2018 8,100 3 View

What are the requirements i m doing SELEX for first time?

i am planning on doing SELEX for the first time .Its new for me.So i do not have much info where to buy from and what all i need to buy. I live in india and would need to know what are the kits...

03 September 2018 3,315 3 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

I am interested in medicinal chemistry field, which books are highly recommended to learn from?

I am at the beginner level in drug design and drug discovery, and I am interested to learn more about this field. Which books are highly recommended to start from and gives me all essential...

02 March 2021 8,437 2 View

Joint behaviour in Abaqus is not captured well?

I am working on roof joint and trying to simulate the behaviour in Abaqus. I am successful in running the model but the final graph does not follow the experimental curve in the negative direction...

01 March 2021 6,661 3 View

Why might my GFP tag be dissociating from my plasmid after transfection?

I have a set of stably transfected cell lines all transfected with plasmids containing GFP tags on the C terminus. During a western blot using anti-GFP antibody, one of my plasmids has dissociated...

01 March 2021 9,310 4 View

Precipitate after adding laemmli buffer to protein solution containing Potassium Acetate?

Hi, I am running a size exclusion chromatography experiment with a buffer containing Potassium Acetate as a salt. I analyse these fractions through SDS-PAGE. After boiling my SEC fractions in...

01 March 2021 2,622 3 View

What is the most suitable server for predicting protein structures in bacteria?

I have used the i-Tasser several times, however it has been unavailable for several days. I tried the swiss-model, but the output was not very pleasant due to the model used. Is there any other...

28 February 2021 4,521 3 View

Do you need the CMV enhancer before the CMV promotor for a proper function of CMV on the gene that follows?

I'm a student and I have to produce a cell line with a knockin for the NRF2 gene with GFP. I have to put a promotor in front of the GFP because the gene will be too far away from the promotor of...

28 February 2021 7,127 2 View

Are protein samples in SDS compatible with ELISA?

I have used an AllPrep DNA/RNA/Protein Mini Kit QIAGEN kit to extract RNA and protein from my samples. At the end of the protein purification, I resuspend my protein in 5% SDS. Will these samples...

28 February 2021 7,370 3 View

How can I calculate the rdf of water molecules around 'Na' ions that are closest(adsorbed) to the nanoparticle(solute)?

Hi, I want to calculate the radial distribution function for water molecules around the Na+ ions adsorbed on the surface of a spherical nanoparticle using the gromacs trajectory dynamically? For...

28 February 2021 5,650 1 View

Concrete compressive strength databases?

I am looking for datasets similar to this one: http://archive.ics.uci.edu/ml/datasets/Concrete+Compressive+Strength I am looking for concretes with different types of aggregates (Recycled,...

27 February 2021 6,801 3 View

Mario E. Valdés-Tresanco

Nandeshwar Bharti Have a go at gmx_MMPBSA... it's compatible with all GROMACS versions...

https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/getting-started

Harvinder Singh

Nandeshwar Bharti you can try Article Gmx_qk: An Automated Protein/Protein-Ligand Complex Simulati...