Have you ever tried AutoDock for a project in materials science?

We applied the AutoDock algorithm for the project in materials sciences to evaluate the CO2/ sevoflurane adsorption on the SiO2 nanopore. The results indicate that sevoflurane tends to go to the...

05 June 2019 2,936 1 View

Is there an implementation of drug-polymer in silico models?

We have successfully generated the drug-polymer (PET) system for MD simulations with the MM-PBSA/GBSA approach. Is there an implementation of these drug-polymer in silico models to find any...

03 April 2017 2,580 2 View

We are looking for a collaboration to assist us in determining the experimental binding constant for the protein-drug system. Are you interested?

We are finalizing the manuscript where 50 ns MD simulations are presented on general anesthetic propofol bound to human serum albumin due to the drug pharmacokinetics and pharmacodynamics in the...

31 December 2016 9,062 3 View

Who would like to collaborate in the field of materials science?

I am actively looking for potential collaborators in the field of materials science (gas adsorption on different metal-organic frameworks). If you are interested, then contact me. Thank you.

09 October 2016 2,996 4 View

How can I compute a representation of the free energy landscape (FEL) sampled by the trajectories using different initial peptide conformations?

15-residue triosephosphate isomerase peptide was subjected to 50 ns molecular dynamics in order to investigate its free energy that the peptide visited throughout the simulation (3D plot). The...

09 October 2014 5,571 1 View

Has anyone already applied a physiologically based pharmacokinetic two-compartment model for a single oral dose or i.p. injection of pristine SWCNT?

I successfully implemented a two-compartment (gut-blood) mathematical model for a single oral dose (20 mg/kg) to simulate the SWCNT distribution in the blood using intestinal absorption constant...

05 June 2014 4,297 1 View

What is the procedure to evaluate the free energy of solvation for pH-dependent open/close- ring conformations of midazolam?

A restricted Hartree-Fock SCF calculation was performed using Pulay DIIS with geometric direct optimization to evaluate the free energy of reaction in the solution according to Figure.1, where...

05 June 2014 2,279 5 View

Can retroviral vectors based on the foamy viral (FV) backbone efficiently transduce quiescent cells?

Our results indicated that the HIV-1 cPPT element in a foamy viral vector background will lead to a significant reduction of the FV transduction and viral titre in growth-arrested cells due to the...

04 May 2014 4,787 0 View

How do we measure the aggregation VDW energy for multi-walled carbon nanotube conjugated with FITC?

The 1 ns MD simulation in vacuo produced three types of aggregates after the MWCNT-FITC disintegration into the SWCNT and SWCNT-FITC components. The carbon nanotube aggregation ended up with a...

04 May 2014 6,021 9 View

What is the best molecular graphics software for rendering of lipid membranes?

For a 3D data rendering, I used the VMD modeling software to visualize the POPC lipid membrane and water molecules, which are covering the surfaces of two lipid leaflets.

04 May 2014 2,661 5 View

Looking for Materials with high thermal expansion coefficient and high temperature resistance?

03 March 2021 8,272 1 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

What is your perception on using visual analysis or quantitative approaches to evaluate data from single-case research designs (n of 1 trials)?

Results of single-case research designs (i.e., n-of-1 trials) are often evaluated by visually inspecting the time-series graph and computing quantitative indices. A question our research team is...

03 March 2021 687 1 View

Anyone plz suggest relevant topic for research in image processing+Deep learning.?

I have selected brain tumor images ...but now found that already lots of research done n this topic.

03 March 2021 5,774 3 View

How to increase a model accuracy ?

dear community, my model is based feature extraction from non stationary signals using discrete Wavelet Transform and then using statistical features then machine learning classifiers in order to...

03 March 2021 6,994 5 View

Chlorinated organic formation in odor control scrubbers using hypochlorite?

I'm involved in a study of odor control technologies for municipal wastewater treatment plant. One of the control options involves a chemical 2-stage (acid/alkaline) packed bed scrubber. The...

03 March 2021 3,661 2 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

Waters 2707 HPLC autosampler problem?

I am using a 2707 waters HPLC device. When I try to inject a sample, it says missing plate or rack. I changed the needle and calibrated its position but I still get the same problem. I even get...

02 March 2021 1,408 1 View

How to calculate BREQ 3 questionnaire?

how to calculate BEHAVIOURAL REGULATION IN EXERCISE QUESTIONNAIRE BREQ 3 ,which contain 24 questions and each question has 5 answers (0- Strongly disagree , 1-disagree, 2- Neither agree nor...

02 March 2021 811 3 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