Please can anyone share the script or protocol for docking multiple ligands using AutoDock in Windows Operating System?

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How to perform static structural analysis in ansys to calculate Gear body & Gear tooth deformation due to rotational speed?

I would like to calculate the gear wheel and gear tooth deformation due to rotational speed? The gear shaft is mounted on hydrodynamic bearings. What are the boundary conditions need to apply?...

21 May 2024 8,067 0 View

Can we calibrate and validate the SWAT model using a single subbasin within our watershed?

at the endpoint of the watershed. The Gaging point is not there.

06 February 2024 2,678 2 View

What is the emissivity of 17CrNiMo6 at 50 deg C to 150 deg C?

I would like to set the emissivity of the infrared thermometer to measure the temperature. What is the emissivity of the material 17CrNiMo6 at 50 deg C to 150 deg C?

29 September 2023 5,879 0 View

Thermoelectrical property relations for high entropy alloys?

Dear Researchers, I am currently seeking information on estimating Resistivity and Seebeck coefficient for high entropy alloys. While I have come across equations for binary alloy systems, but...

27 June 2023 7,978 2 View

How to calculate sliding friction coefficient using elasto-hydrodynamic lubrication?

I would like to simulate the heat generation in helical gears. I need to calculate friction coefficient, contact stress and sliding velocity. How to calculate friction coefficient?

01 June 2023 8,524 0 View

Simulation of heat loss in oil-jet lubricated helical gears?

Heat is generated in the helical gears due to sliding friction. Helical gears are oil-jet lubricated and cooled to reduce the gears temperature due to heat generation. I would like to estimate the...

30 May 2023 5,927 0 View

How to estimate gearbox power loss ?

How to calculate gearbox power loss? Example: A 30 MW gearbox, the helical gear pair mounted on journal bearing. It is rotating at high speeds (greater than 120 m/s). power losses are mesh power...

16 May 2023 4,643 2 View

Can anyone sugguest a way for increasing significant figures in docking score of autodock vina??

We did a virtual screening of database using autodock vina. We started ranking the molecules based on docking score and observed three molecules of different chemical structure with same docking...

15 May 2023 7,436 4 View

How to measure gear teeth temperature?

Are there any methods available to measure gear teeth temperature? What are the instruments/sensors used to measure it? Any simple methods (contact and non-contact type) available to measure gear...

16 April 2023 3,465 0 View

How the minimum clearance is selected for any kind of hydrodynamic journal bearing?

How to select minimum clearance for hydrodynamic journal bearings, especially offset and elliptical bearings?

31 March 2023 3,458 0 View

Could you recommend some articles on Urban Transportation System optimization and Innovation?

13 August 2024 2,595 3 View

How to convert a privately loaded document into a public document?

I attempted to make a privately uploaded text public but a window appeared that said an error occurred. There was no explanation provided as to why there was an error or what might be done to...

05 August 2024 8,025 7 View

Why don't d-orbitals split themselves, why does it take a ligand? why don't protons from ligand repel nucleus split d-orbitals?

why don't d-orbitals split themselves because of themselves without the presence of ligands? Electrons are indistinguishable. Why wouldn't it be more correct that protons from a ligand split the...

03 August 2024 3,589 3 View

Why doesn't chromium 2+ ion use all its d-orbitals to receive lone pairs from six waters in [Cr(H20)6)]3+?

I'm guessing it's because the ligand experiences too much electron repulsion or proton repulsion from the chromium to insert them close to the 3d-orbitals which are close to the metal nucleus. Is...

03 August 2024 1,370 1 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

A Question about Phd thesis?

Hello everyone What is your opinion about the introduction of an expert decision support system in which the rules are extracted from existing data without human intervention, instead of being...

31 July 2024 5,785 4 View

How can you draw a coordinate bond between a metal and donor atom in metal complexes, using discovery studio visulizer software?

Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer

30 July 2024 3,354 1 View

How to add Cr parameter in autodock?

When I run autogrid4 it says: autogrid4: ERROR: Unknown receptor type: "Cr" -- Add parameters for it to the parameter library first! Look forward to your reply.Thank you so much!

29 July 2024 488 0 View

Hi there, someone has the SeinFit software for windows because I cannot download it?

DOS version.

29 July 2024 6,064 1 View

After a lot of feature engineering for CTR modeling, it feels like it's basically the end of iteration? I mean, it's not cost-effective to keep doing?

After a lot of feature engineering for click-through rate modeling, it feels like it's basically the end of iteration? I mean, it's not cost-effective to keep doing it?

29 July 2024 4,955 0 View