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

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 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

HMM for maternity dataset using R?

I have attached the simplified form of my data. The variable "Gender" will be the hidden state in our model and "Pregnancy Outcome" will be the observation. What is confusing me is that I don't...

18 September 2018 3,527 1 View

What is the best way to do sample size calculation?

I am conducting a research study and for sample size calculation, i chose a paper with a similar study design to enter measurements in the sample size calculator. Is it correct to choose a paper...

03 April 2018 4,846 5 View

How long does it take to reach a stable OCP value in an electrochemical cell?

I am currently working with low alloy steel in order to achieve EIS (OCP) and Potentiodynamic polarisation values. The value of the potentiable does not stabilise even after an hour of immersion...

18 January 2018 2,808 13 View

To model an ordinal response, with categorical and count variables is there anything other than Ordinal Logistic Regression?

26 June 2017 6,778 5 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

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

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

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10?

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10? Since, the growth curve from day 2 to 10 won't be like the "Logistic curve" it might not follow logistic...

03 March 2021 1,401 3 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

Do you know any MR image dataset?

I would like to research on MR images (0.5T and 3T). Can you please suggest some websites that I can download dataset including both 0.5T and 3T MR images? Thank you.

02 March 2021 7,735 3 View