My docked complex is 978 AA long and I am unable to optimise Simulation using Gromacs.Tried differnt box type & size still graph is unusual. Any lead?

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What are the fundamental ideas of Monte Carlo dimensionality estimation, compared to Rasch residuals PCA?

I read an interesting article from Christensen (2007): A Monte Carlo approach to unidimensionality testing in polytomous rasch models. But do you have some further thoughts or maybe other...

08 August 2024 4,245 0 View

How to quantify polystyrene microplastic (8 micron) bioaccumulation in fish tissue?

"I have treated adult zebrafish with 8-micron polystyrene microplastic and want to study the bioaccumulation in different organs. Can this be done using hydrogen peroxide digestion followed by...

05 August 2024 853 3 View

In the presence of VERY high concentration (1000 ppm) of silicon, the adsorption isotherms of arsenic are showing anomalous trends, why so?

I conducted an adsorption experiment of arsenic on soil in the presence of different doses of silicon as competing ions to see the effect of silicon on arsenic adsorption and desorption. I took 5...

03 August 2024 6,500 3 View

Can Langmuir constant related to bonding energy (Kl) and Freundlich exponent (1/n) indicative of ads intensity show opposite trends with temperature?

The adsorbate is Arsenic and the adsorbent is a soil

18 July 2024 332 8 View

How can we calculate the polygon scanner speed by changing the supply voltage?

I am using a polygon mirror scanner that have 6 facets and the dc brushless motor speed was given 10,000 RPM. Now I want to know how to calculate the polygon speed if I change the power supply...

11 July 2024 5,942 1 View

How to give excitation to Crossed Dipole Antenna in HFSS?

I'm attempting to simulate a crossed dipole antenna. For excitation, I've placed a lumped port along each dipole. However, the resulting radiation pattern is similar to that of a single dipole....

08 July 2024 1,876 3 View

Does anyone know if there is a lab scale encapsulation machine available for purchase?

05 July 2024 3,889 1 View

How to troubleshoot error E1 on Biorad Powerpac Basic despite using sufficient and fresh buffer?

I have used this BIorad Powerpac Basic for 4 years now, before which it was used for another 5-6 years. Generally we addressed the E1 error by compensating with fresh buffer and/or filling the...

01 July 2024 7,104 1 View

How to explain the plot from gmx clustsize?

I am doing md simulation for protein aggregation. For doing cluster analysis I was trying with gmx clustsize. Now the plot that I am getting, can not find a proper explanation. With -hc flag the...

24 June 2024 5,246 0 View

What is the JCPDS number of Graphite, copper, lithium, and Iron?

We are willing to make notice of Miller indices present in XRD powder and managed as their JCPDS files. We need them for various substances, e.g. Graphite, copper, lithium, and Iron. Kindly share...

23 June 2024 864 2 View

Gromacs first step of minimization ?

I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...

07 August 2024 2,598 1 View

What is meant by baseline of FTIR data?

I got comment on my FTIR data figure from a reviewer. The reviewer said "FTIR data in Figure should be repeated. there is no bassline." I made Y off set comparison graph of FTIR on OriginLab. Can...

03 August 2024 6,070 3 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

Is the mentioned CV graph a valid one as this graph have only one peak prominent (reduction)?

I have used Prussian blue nanoparticles as a redox couple. The PBNPs have been made using only one salt precursor. Also, during scan rate studies, a small oxidation peak can be consistently found...

31 July 2024 9,697 0 View

Entropy measure and QSPR modeling in Graph Theor. How to construct the table for lengthy equation?

The entropy measured of molecular graphs plays a crucial rule. The network structures in some cases are very lengthy calculations to handle. Some author avoid to construct table where as most...

30 July 2024 3,126 0 View

There is possible way to calculate experimental DOS from the UPS spectrum of the material. How to calculate the DOS from UPS?

Here, I have attached the UPS graph. I'm trying to calculate the DOS/DOVS from the UPS.

29 July 2024 4,971 1 View

AutoGrid and Autodock 4.2.6 window opens for 1 second then closes and there is no output files?

Good day, I am a student trying to work on Autodock for a project regarding Ligand-DNA interaction so i am quite new to molecular docking. i have followed tutorials and did all the steps...

28 July 2024 2,136 4 View

Is it possible to dock more than one drug in the same active site or pocket of a protein to study synergistic/antagonistic/additive properties?

I wanted to know whether we can observe the synergistic/antagonistic/additive properties of combinations or mixtures of compounds through docking analysis. But during docking preparation any...

28 July 2024 7,413 6 View

How we can use lattice-based cryptography for construction of S boxes?

Please suggest basic literature on lattice-based cryptography. A kind response from the cryptographic community will be highly appreciated.

24 July 2024 6,291 4 View

Critique Calculaltion in Topological Indices and QSPR Modeling?

The first step is to analyze a 2D molecular graph and implement partitioning techniques to calculate the topological indices. Secondly impose statically tools to generate QSPR model, may or may...

24 July 2024 9,644 1 View