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

Publicly accessible solar photovoltaic generation data?

I would like to ask if there are possible resources to access any freely available datasets of actual power generation from a utility-scale solar photovoltaic power plant on an inverter-wise basis...

29 November 2020 1,743 4 View

What will the voltage-current characteristic of a PV string be like with each module getting different irradiance?

Suppose, in a photovoltaic string with multiple modules (assume 10), all connected in series, each module is getting different values of irradiance uniformly throughout the module surface. Each...

02 November 2020 3,826 2 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

How Cassia Tora powder (Cassia obtusifolia) can be fully solbilized in water?

The filtration cassia powder is very low. It passes only 20-40g throug 63/74 micron/cm2 mesh even after the modification with Sodium chloroacetate. Therefore, it has biigeer solubility issue. So,...

28 March 2020 3,728 3 View

How to find out probability density function for an arbitrary set of data?

Dear All Firstly, I saw that probability density function is used in meteorology for comparison. For example, if I have two time series of same meteorological parameter from two different sources....

14 February 2020 797 1 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 analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

How to get onecolumn document from standard IEEE ACCESS LateX template?

I have prepared a manuscript in IEEE Latex template, but for some purpose, I need to prepare a word file as well (detailed format is not required). Compared to two column .tex file, one column...

02 March 2021 1,830 3 View

How can the modification of garden soil cause global warming?

Hello, I am working on a soil project and I found a primary research article that tests how the modification of agricultural soil can cause global warming, using a thermal collector, however I...

02 March 2021 7,161 3 View

Does anyone know how to plot my station to a section plot on Ocean Data View (ODV)?

I made a vertical section plot with WOA .nc file on ODV, and now I want to plot my stations (csv. file) in it. Does anyone know how to import my points to the section? They are two different...

01 March 2021 3,610 1 View

Does anyone know to clarify these changes?

01 March 2021 1,290 2 View

How can I convert .vesta file to a .cif file?

I've used the "export data" option in Vesta software to convert my unit cell into a cif file however when I use that cif in atomsk it shows error such as "can't read the position of atom 0". If I...

28 February 2021 4,966 3 View

How can we use a hybrid element in Abaqus Dynamic/Explicit for impressible materials?

Hi, all! How can we use a hybrid element in Abaqus Dynamic/Explicit for impressible materials? I have not find the choice for explicit element in Abaqus CAE. I am wondering whether it is possible...

25 February 2021 9,936 2 View

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25 February 2021 5,713 1 View

Anyone that can help with Maxquant TMT16plex which is missing?

Hi I am very new to proteomics analysis. I have got raw files from core facility running thermofisher TMT 16plex 4 hours. I cannot find on maxquant the option TMT16Plex there is only up to 11...

25 February 2021 1,675 3 View

How to search for crystal structure for material with atomic position labelled?

I am using the crystallographic open database and materials project to search for cif file but the exact structure is not mentioned or how can I deduce that the given structure and atomic position...

23 February 2021 6,723 2 View