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

Which is the best possible multi-objective discrete optimization technique?

I have a multi-objective optimization problem (two objectives) that involves two variables and discrete search space. I was hoping to use integer programming for the same, but I was wondering if...

09 December 2019 3,620 1 View

Polymer composites suddenly solidifies?

I am making polymer composite by solvent mixing method. When I am trying to add filler solution in polymer solution it quickly get solidified. How to make them then uinform? It doesn't give time...

03 March 2021 7,540 4 View

How the parameters (such as Mw, Chemical bonds, polymer bland and so on) affect the mechanic property of polymer (such as storage, loss modulus) ?

Anyone can recommend any books on such topics? Thanks in advance.

02 March 2021 8,457 2 View

How do I determine the degree of polymerization of PEG 400 based on NMR integration?

Hello, I am working on the photocatalytic degradation of PEG 400. I would like to know if it's possible to determine the degree on polymerization based on NMR integration, or by the MW of the...

02 March 2021 6,186 3 View

How to polymerize TEOS?

I want to polymerize TEOS on a surface. I know that NH4OH is a preferred catalyst and an alcoholic solvent should be used .But I can not find certain amounts of each material to use. Does any one...

02 March 2021 1,404 6 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

POlymer+DMSO solution and moisture??

What could be the reason of moisture at the sides of Vial when I am preparing my polmyer+DMSO solution for membrane fabrication? What etiquettes I am possibly missing here?

28 February 2021 6,516 5 View

How to reduce residual stresses in MD simulation?

I am working on a preparation of representative polymeric structures of some popular polymers, such as polyimide or PTFE for MD simulation, during which a single nitrogen or oxygen atom will be...

24 February 2021 8,105 3 View

How to identify what type of fillers are in a polymer?

Hello everyone, I have some PHAs blended with fillers and nucleating agents, yet I don't know what kind of fillers or nucleating agents. The producer has shut down and there's no way to get in...

24 February 2021 1,356 8 View

How can I selectively dry etch Ti on a polymer substrate?

24 February 2021 5,378 1 View

How to do a surface treatment of uncoated TiO2 with polymer?

Basically, I would like to know how to treat or coat on the uncoated bare TiO2 (Ti-OH rich) surface with polymer which has anchoring groups in the polymer structure like trimethoxygroups. What is...

21 February 2021 4,657 6 View