How Shall I perform Principle Component Analysis in GROMACS?

I have to perform PCA as a part of my results and analysis of protein-ligand complex docking using GROMACS 2018.8. How shall I perform PCA and interpret the results for the same? Any insights...

13 December 2020 3,121 2 View

How shall I prepare a protein PDB file in a particular pH for docking and simulation?

I wanted to prepare a protein at an alkaline pH for molecular docking as that is the pH I want to perform my in vitro assays in? I prepared my protein at the required pH through H++ server;...

13 December 2020 2,272 3 View

Has chemistry Nobel Prize really become the biology prize ??

07 October 2020 8,119 6 View

Which of the five PDB files (DRGFIN.PDB, DRGMMX.PDB, DRGNOH.PDB, DRGPOH.PDB & DRGAPH.PDB) as an output from PRODRG Server do I need to use?

I have some protein-ligand complex to simulate on GROMACS version:unchecked. For preparation of my ligands, I submitted the extracted Ligand.pdb file and submitted it in the Prodrg server, Energy...

01 September 2020 9,154 5 View

Can anyone please enlighten me, that what are free in silico toxicity prediction software/s available for academic purpose ?

Free toxicity prediction software based on genetic algorithm and deep learning of some training dataset #toxicity #Freesoftware #insilico #Deeplearning

30 August 2020 7,950 4 View

Can metal polymer sandwich material system be applied for biomedical application?

What are some some recent trends where metal polymer sandwich material system can be an effective alternative in biomedical?

20 January 2020 6,434 2 View

How to measure vagal tone index?

07 October 2019 9,748 3 View

Joint probability distribution of multiple variables?

I have three sets of variables. Two of them are continuous random variable and the other one is discrete in nature. Is there any matlab function which returns the joint probability distribution of...

13 November 2018 6,467 1 View

Where can I get countrywise manufacturing wage data free of cost?

OECD does not cover all countries. ILO data is highly priced which is not affordable

17 April 2018 6,226 3 View

How should we calculate the percentage yield of a covalent organic framework like porous material?

Percentage yield is calculated based on the molecular weight of a product of a reaction if its a monomeric unit. For polymeric unit how is it possible...

29 November 2017 7,321 3 View

12% ledeburitic cold work tool steel, etched for revealing retained austenite, any help for clarifying?

Hello everyone. Given microstructure image belongs to a 12% ledeburitic cold work tool steel (annealed and tempered). The sample was etched with picral (100 mL ethanol and 4 g picric acid). I...

02 March 2021 4,119 3 View

What are the new 2D nanomaterials were used for Silver nanoparticles stabilization?

In the stabilization of AgNPs are vital in current research interest. However, some of the 2D nano-materials like graphene oxide, MoS2, etc... previously used to stabilize it. But still they shown...

01 March 2021 2,207 3 View

Apart from Nanosilica and CNT's what are the other nanomaterials readily available to use in concrete mixture?

Nanotechnology in concrete materials

01 March 2021 3,379 3 View

Any research papers for extraction of nutrient deprivation on macroalgae? Analysed by HPLC-UV and GC/MS. Possibly from macroalgae genus Rhizoclonium?

I am doing my thesis on the nutrient deprivation on the macroalgae Rhizoclonium sp. I will be analysing the levels over a period of roughly 5 days by HPLC-UV and GC/MS. I will be using seawater as...

28 February 2021 6,477 1 View

What is the density for pva electrospining?

I'm Juan Carlos, a high school student who is working with electropinning, I made an electropinning machine with a 21g needle and a 30kv high voltage source and the distance between my needle is...

28 February 2021 298 3 View

Necessary tube lenght to cool Natural gas in a dry-ice cooling bath?

I have a tank which contains natural gas at 250 Bar and 293 Kelvin. I want to cool the gas in a dry-ice cooling bath to about 195 Kelvin. The gas will flow in a copper-tube through the bath with a...

27 February 2021 8,128 1 View

Exit velocity of natural gas from pressurized tank?

Hi Guys. I'm a mechanical engineer and have a bit trouble, would be very glad if you could help me with my questions. I have a pressurized tank which contains Natural Gas at 200 Bar and 293...

26 February 2021 6,253 3 View

Gas sensor response and recovery time independant of flow rate and chamber volume?

I am trying to obtain the response and recovery times for my gas sensor device. It appears the the response/recovery times are primarily dependant on the flow rate of the gas I inject into the...

26 February 2021 1,511 3 View

Why do a weight decrease for thermal degradation in nitrogen gas condition?

Hi all The question is related to TGA(Thermogravimetric analysis). Thermal degradation easily understood but why do samples weight decrease? altough just binding is broked, the weight of...

26 February 2021 1,100 5 View

Why do the air flow results vary totally when adding scalar in CFD ?

Dear All, We are using Autodesk cfd to calculate the air flow in a single sided naturally ventilated room, where air flow depends only on buoyancy due to temperature difference between inside and...

25 February 2021 9,602 4 View