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

Does the pressure(-600 mmHg) affects pH?

When I conducted the degassing experiment using decompression under anaerobic condition(and I used ferrous based chelating agent), the oxidized ferric were observerd. So, could you tell me the...

03 March 2021 4,892 5 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 optimize the Size Exclusion Chromatography?

Hello! I'll do a size exclusion chromatography, but I only have an open column, and I'll perform the peptide extraction from yeast, using buffer lysis (sodium phosphate 50 mM/NaCl 30 mM/DNAse and...

01 March 2021 2,215 2 View

No title

01 March 2021 3,905 5 View

What test should I use to compare two or three means, if data is not normally distributed but sample size is > 30 in each group?

I personally feel this as a most confusing question. As per my understanding, if sample size is > 30, and sample is skewed, we can still use paramteric approach, as it will follow Z...

01 March 2021 1,587 6 View

Is it necessary to report effect size (ES) in statistics of biomedical research given that we already report p values routinely?

Pls share your thoughts

01 March 2021 7,330 4 View

Precipitate after adding laemmli buffer to protein solution containing Potassium Acetate?

Hi, I am running a size exclusion chromatography experiment with a buffer containing Potassium Acetate as a salt. I analyse these fractions through SDS-PAGE. After boiling my SEC fractions in...

01 March 2021 2,622 3 View

Any research papers for extraction of nutrient deprivation on macroalgae? Analysed by HPLC-UV and GC/MS. Possibly from macroalgae genus Rhizoclonium?

I am doing my thesis on the nutrient deprivation on the macroalgae Rhizoclonium sp. I will be analysing the levels over a period of roughly 5 days by HPLC-UV and GC/MS. I will be using seawater as...

28 February 2021 6,477 1 View

Which database would give me this list of chemical components?

Dear colleagues: I would like to know if anyone knows of a database that gives me the parameters pH, K, K, Mg, P, C, N, Zn, Cu, Ni and Cd of common foods. I find a lot of information of proteins,...

26 February 2021 5,525 3 View

Why there are two peaks while using the mie plot of Silver nanoparticle?

Hi, I am trying to learn the theoretical modelling of silver nanoparticle using the Mie scattering theory. After that, I discovered a software named Mieplot developed by Philip Laven, where it...

25 February 2021 7,493 6 View