How can we place water molecules within the catalytic site during docking?

More Shakeel Jameeluddin Abbassi's questions See All

Does anyone share his experience regarding the Autophagy activity in plants under drought stress stress?

Please share your ideas and suggestions regarding that "Exogenous application of melatonin reduces autophagy activity in plants under drought stress conditions". If someone knows the phenomenon...

20 May 2024 6,561 1 View

Question about dertermination of compund from UPLC and Mass spectrometry analysis?

I tried to isolate pr-FMN from UbiD like enzyme and verify it via UPLC and Mass spectrometry. The results obtained from MS shows detection of right mass but UPLC spectrum tell another story. How...

17 March 2024 4,645 3 View

Text Book and solution manual on Using and understanding mathematics, Ed_6, Bennett, J. & Briggs, W?

I need the above book if any one have please share with me. I will be thankful for this. email: [email protected]

16 February 2024 3,357 3 View

When such kinds of graphs on CASTEP appear and what is the physical meandings ?

During calculations, sometimes I face such graphs. I want to know their physical meaning and why they appear. please

21 December 2023 9,475 1 View

How I can build crystal structure for X60Y5Z35 formula in CASTEP?

I want to build a crystal structure using the below information: Lattice constant: a=b=c=3.867 A Structure: FCC. I am unable to build. Can anyone guide me on how I can build in CASTEP? Bundles of...

29 November 2023 5,912 2 View

How I can resolve the current issue?

I am working on a material using the GGA-RPBE functional in the CASTEP tool for the elstic constant calculations. I am facing errors again and again and am unable to resolve this issue. I am not...

01 November 2023 2,721 7 View

How to find gravimetric hydrogen g_w?

I am working on hydrogen storage application and I want to find gravimetric hydrogen value kindly help me how I can find it?

24 July 2023 9,361 0 View

How to clean properly reflectors discs for the TXRF analysis?

We are currently facing an issue with the cleaning process of the reflector discs for the TXRF analysis. We have been following the following procedure: 1. Dipping the reflector discs in acid...

15 July 2023 3,825 0 View

Can we predict the approx. DNA concentration from a gel electrophoresis band picture without nanodrop??

If nanodrop facility is not available, can we predict the dna conc. from the electrophoresis picture?

20 June 2023 9,280 3 View

Can electrochemical properties be studied using CASTEP ? if yes kindly guide me how?

Can anyone guide me regarding the above query? I will be thankful.

06 February 2023 7,235 1 View

How can I prepare virus for a TEM or SEM imaging?

I have virus (viral hemorrhagic septicemia virus) in suspension and the experiment will not involve cells. What level of TCID50 is preferred?

11 August 2024 3,115 1 View

Handling Missing Data and Building a Predictive Model with Incomplete Information ?

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10 August 2024 4,005 2 View

Which Scopus Journal provides the most affordable fees?

"PUBLISHING IN A SCOPUS JOURNAL" Researchers are now at a cross road. The critical need to publish in a Scopus or ISI, etc journal is ever vital. Journal Publication fees must be submitted....

10 August 2024 8,621 1 View

Seeking Advice on Viability and Execution of Undergraduate Thesis Topic?

Hello everyone, I am currently developing a thesis proposal and would appreciate your input on its viability and how to effectively carry it out. My proposed topic is: "Does the perceived threat...

10 August 2024 8,992 0 View

Is it possible to use the Fused Deposition Modeling (FDM) to additively manufacture interconnected porous structure generation of >100-200 micrometer?

Usually, additive manufacturing techniques like SEBM, SLS, and SLM are used for interconnected porous lattice structure generation with sizes of >100–200 micrometers. Can the Fused Deposition...

09 August 2024 7,892 0 View

How to define an anisotropic material with asymmetric elastic compliance/stiffness matrix in ANSYS APDL?

I need to model an anisotropic material in which the Poisson's ratio ν_12 ≠ ν_21 and so on. Therefore, the elastic compliance matrix wouldn't be a symmetric one. In ANSYS APDL, for TB,ANEL...

09 August 2024 5,048 2 View

Who will be moral responsible for the death of thousands of people in the event of an earthquake?

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08 August 2024 6,134 12 View

How can I apply boundary conditions in an orthotropic steel deck numerical model using ABAQUS software?

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08 August 2024 719 0 View

Can you suggest reliable sources defining "3D mesh" and "3D city models"?

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06 August 2024 9,986 2 View

Are there any instruments for studying time similar to the way it is in space?

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06 August 2024 7,102 0 View

Muhammad Radifar

In VMD solvating protein with water will cause the water to fill every space possible, even inside small cavity as long as it is spatially possible.

Praveen P N Rao

Depends on the software you use. We have Discovery Studio from Accelrys/Biovia which has a separate function to solvate systems. Again you can use explicit vs implicit water functions. Both have their pros and cons.