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

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

How to get full vibrational analysis assignment data table for Raman and IR ??

30 June 2017 2,572 3 View

How to evaluate unsupervised clustering metrics when some elements do not have a cluster label in the result?

I run algorithms like HDBSCAN and MeanShift, and compare them with K-means and GaussianMixture. The first two algorithms do not return cluster labels for some elements in the dataset. My question...

27 February 2021 428 3 View

How can I homogenize this data to make a meta-analysis?

Hi, I am doing a review and hopefully meta-analysis for my Master thesis but I have the following problems: - Some studies only give the difference between end trial and baseline data and other...

22 February 2021 1,115 4 View

HPLC baseline failure (ACN/Water)?

My baseline increases without any explanation, it is only fixed by changing the solution B, will it be the column? Reagents? Bomb? Detector? Solution A: H3PO4 0.01% IN WATER Solution B: H3PO4...

21 February 2021 5,656 3 View

How to obtain confidence intervals in Amos?

Dear all, I would like to know your opinion on the following issue I am struggling with. I am estimating a multigroup model with several factors all correlated among them (they represent...

04 February 2021 1,381 4 View

Which ethical metrics is expected from an academic who is the owner or the creator of the measuring instrument?

Which ethical metrics is expected from an academic who is the owner or the creator of the instrument? The measurement tool will be applied to adults as an online form and a snowball sample will...

01 February 2021 9,188 3 View

What are different ways to compare the histogram of cipher images from various encryption schemes?

Is there a metric to find if one histogram of cipher image is better than other? I tried calculating the variance of the image but couldn't get the intended results. Are there ways to compare...

28 January 2021 479 3 View

How to measure a Neural Network complexity?

Does anyone know how to measure the complexity of an artificial neural network? Could you provide me references? Thanks a lot!

25 January 2021 2,710 10 View

[Measurement invariance] - Do you test it on the full SEM model, on each construct separately, or both?

Hi everyone, I would like to know whether both cultural groups interpreted my questionnaire in a similar way. To do so, I conducted a measurement invariance analysis on the whole model of latent...

14 January 2021 1,845 3 View

In multi-label classification, why the sample-based performance evaluation metrics are usually lower than the label-based performance metrics?

Hi all, I am doing a multi-label classification using machine learning algorithms. In order to evaluate the performance of the multi-label classification, I am using label-based and sample-based...

13 January 2021 7,590 3 View

Suggest best performance evaluation metrics for image segmentation?

Good morning everyone. As a part of my research work, I designed a network that extracts the leaf region from the real field images. when I search about performance evaluation metrics for the...

10 January 2021 9,581 30 View