How to minimize the standard deviation of protein-ligand complex using mmpbsa (CaFe 2.0 vmd plugin) using namd?

Hello, I wanted to know how can I minimize the standard deviation (SD) of my simulated protein-ligand complex of 50ns using MM/PBSA method of Cafe 2.0 plugin of VMD plugin using NAMD. I have tried...

10 December 2020 8,132 1 View

How to clean PTFE vessel from carbon deposits after it has been used for generating carbon from glucose?

A PTFE vessel was used as a reaction vessel to carbon coat magnetite NPs using glucose at 180C for 12 hrs. The interior of the vessel was blackened by the carbon deposits. It was soaked for long...

15 October 2019 2,326 3 View

How to clean PTFE vessel from carbon deposits after it has been used for generating carbon from glucose?

A PTFE vessel was used as a reaction vessel to carbon coat magnetite NPs using glucose at 180C for 12 hrs. The interior of the vessel was blackened by the carbon deposits. It was soaked for long...

09 October 2019 5,570 3 View

What is the configuration file for blind docking using PyRx for multiple ligands?

I am trying to run blind docking with multiple ligands and one macromolecule using PyRx but somehow i am getting poor binding affinities. What is the configuration file for blind docking in PyRx...

01 April 2019 2,132 3 View

How to deposit gold nanoparticle onto (commercial) disposable screen printed carbon?

i have carbon screen printed electrode and gold nano particles suspension in citrate buffer, how to deposit the particles on the electrode in a way to get uniform distribution?

28 February 2019 9,323 3 View

If i have protein amino acid sequence how to get the 3D structure?

i have amino acid sequence of protein and I am looking for a free tool can predict the 3d structure, also i have the aptamer of this protein and i want to know how they bind with each other ?

16 February 2019 5,364 5 View

What is the best method to synthesize gold nanoparticles from gold sheet?

Gold nano particles have wide application range. One of the main problems of gold nano particles synthesis is producing well dispersed non agglomerated particles? I greatly appreciate your suggestions

31 December 2018 2,220 6 View

Is it possible to desulphurize shale oil while in gaseous phase using non hydrogen methods?

Shale oil has plenty of sulphur in the form of thiophenes, thiols etc. Its desulphurization is a critical issue for its use. I am really interested in insitue desulhurization during pyrolysis

10 November 2018 7,067 0 View

What is the basic different between IDA and SPE?

Currently Iam working on amperometric biosensor using SPCE (screen printed carbon electrode) but I still confuse to figure out what is the different between this electrode with Interdigitated...

04 November 2018 7,738 2 View

How to design read out circuit for electrochemical sensor?

hello, iam working on an electrochemical sensor, to detect protein biomarker using DNA prob, i want to design a read out circuit for my sensor, also i want to know what is the differantce between...

03 November 2018 2,763 2 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

How climate change will influences human and animal behavioral change?

The role of climate change influencing the human behavior as well as economics interest

01 June 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Can we classify HV and LV lines based on line length?

I have dataset which shows the length of power lines. I need to classify the lines based on the line length. Is there a rule to classify the High voltage (HV) and low voltage (LV) lines based on...

03 March 2021 4,116 4 View