How Can I use sybyl to propose new molecule from the 3D QSAR model?

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How can the index of refraction be extracted from transmission mathematically?

I have the light transmission of ZnO thin films as a function of wavelength; how can I extract the refractive index from it? Thank you

11 November 2023 3,509 0 View

Is there a study that proves, that despite a lack of chill accumulation, an early dormancy release and an early bud break have happened?

Several studies have reported that: a lack of chill accumulation in deciduous fruit trees induces a long dormancy period and late bud break. Is there a study that proves, that despite a lack of...

17 September 2022 6,245 0 View

We had this contamination in HTB 100mm plate after 24h of incubation, we couldn't recognize what species or the nature of these microorganisms ?

As the attached video shows, these microorganisms/debris, have rotatory mouvements and also direct movement, they move fast, and after a while at room temperature they seemed to be attracted to...

10 August 2022 9,216 0 View

How to define interaction properties Between the two layers of 3D printed part in ABAQUS ?

my research is about some polymers mechanical behavior. So I use the abaqus software to analyse the printed polymer and to obtain full field measurement of displacement and strains in the vicinity...

26 February 2022 3,472 0 View

How to remove high frequency noise in Daily NDVI, modis MOD09GA ?

Hi, Currently, I'm working on a research subject conducted on predicting the phenological stages of wheat using daily NDVI and accumulated growing degree day (AGDD). And I need to export the...

18 June 2020 2,142 0 View

Is there any other kind of Carbon nanotube membranes with ultrahigh specific adsorption capacity for water desalination and purification ?

New sheap agents for water desalination !

08 June 2020 624 0 View

How can I calculate RMSD using Pymol?

hi, how can I calculate RMSD using Pymol? (tutorial)

18 March 2019 9,528 15 View

How to choose contributions levels to to display contours maps in 3D -QSAR??

Hello, Please, I want to know if I can change the contribution level to display Contours maps. In my example: From QSAR 2D I concluded that the hydrophobicity is favorable to increase the...

02 October 2018 3,807 2 View

Contribution level to show contours plots?

Hello, please i want to know how can change the contribution level to show the contours plots. so in my example I found by the 2D QSAR that the hydrophobic group is favorable to the activity which...

25 July 2018 3,945 2 View

Hello, is it obligatory to do a 3D QSAR study by CoMFA and CoMSIA both? is not it a repitition when we do both methods at once?

Hello, is it obligatory to do a 3D QSAR study by CoMFA and CoMSIA both? is not it a repitition when we do both methods at once? CoMSIA alone is not sufficient since we can calculate the 5...

24 January 2018 1,093 6 View

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

Dear fellow researchers, I am currently working on a paper where I need to provide a reliable reference that defines and distinguishes between 3D mesh models and 3D city models. Although I am...

06 August 2024 9,986 2 View

What are the shear and normal stiffness values of an LLDPE liner in 3D numerical modeling of a stockpile?

I am seeking experimental or applicable data for the liner (LLDPE) interface in FLAC3D numerical modeling of a large stockpile. Could you please recommend suitable references? The preferred data...

05 August 2024 3,665 0 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 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

Cell optimization in 1D Nanotubes?

Dear All, I use Quantum Espresso. I want to optimize the structure of the carbon nanotube using the vc-relax. I got confused about how to fix cell_dofree here. For 3D, cell_dofree = 'all' or...

22 July 2024 5,708 0 View

How to classify 3D Bioprinting as a part of Additive Manufacturing?

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15 July 2024 139 3 View

Which software use to i make this graph quickly and also make more dimensions of this graph( i mean adding vertices or lines in this graph)?

Anyone kindly tell the name of software that make this graph quickly and also tell how we add vertices or lines in this graph with equal distance to get next dimensions of this graph ( i mean how...

11 July 2024 4,499 2 View

Quelles applications innovantes peuvent bénéficier des propriétés des géopolymère?

Les géopolymères offrent plusieurs propriétés intéressantes qui peuvent être exploitées dans diverses applications innovantes : 1. Construction durable : - Bétons à faible empreinte carbone -...

10 July 2024 7,457 1 View

What should I upgrade in my computer to speed up simulation in CST?

I want to reduce simulation time in CST for frequency domain solver by upgrading my computer. I already have discrete GPU but it doesn't seem to make any difference at all compared to integreted...

10 July 2024 2,789 4 View

Can I transfer the 3D file from Matlab to Ansys or Abaqus?

I have a 3D output in the figure section of Matlab, does anyone know a way to transfer it to Abaqus or Ansys? Or in what format should I save it so that these analysis software can analyze it?

09 July 2024 9,226 3 View

Sk Abdul Amin

I think these articles may be helpful.

https://www.ncbi.nlm.nih.gov/pubmed/28132591

https://www.sciencedirect.com/science/article/pii/S0022286017316253

Thanks.

Serdar Durdagi

you may use initially LeapFrog algorithm to generate new derivatives and predict their activities using your 3D-QSAR model and filter the ones that have high predicted activity

Dear Dr. Durdagi,

I find interest to learn LeapFrog algorithm. Could you please provide the tutorials for LeapFrog algorithm? Thanks.

Akabli Taoufik

thanks Pr Serdar Durdagi