Sergey Shityakov

11 Questions 39 Answers 0 Followers

Questions related from Sergey Shityakov

How to perform the ordinary one-way ANOVA analysis to compare the pharmacological effects for different drug-like substances?

The one-way ANOVA analysis is important to find out whether measured pharmacological effects (the means and medians) observed for three or more drugs are distinct or they are due to a chance....

12 May 2020 4,861 6 View

Are there any changes in the tensional behavior of single-wall carbon nanotubes (CNT) with different chiral indexes?

We simulated (LAMMPS program) the tensional behavior of CNTs with different chiral indexes (10, 10; 0, 10, and 10,0) using the original CH.airebo potentials (Stuart et al., 2000). The plot...

17 January 2020 8,391 3 View

Why we have a discrepancy in the results while measuring sevoflurane loading and simulating its binding affinity to SBE-βCD at different temperatures?

Head-space Shimadzu GC-17A gas chromatography (Shimadzu Europa GmbH, Duisburg, Germany) was performed by using a flame ionization detector for the quantitative determination of sevoflurane loading...

03 January 2020 1,211 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...

24 April 2017 4,413 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...

25 January 2017 9,181 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.

25 October 2016 524 3 View

What is the effect of hydrodynamic radius on the blood-brain barrier permeation?

We evaluated the BBB permeability of FITC-dextran in the Transwell system. Its permeation was severely obstructed due to the highly hydrophilic properties of dextrans (logP = -2.0 for FITC-dextran...

25 July 2014 2,544 5 View

Has someone already used deprotonated (charged) ligands for the AutoDock molecular docking?

The deprotonation states for open- and closed-ring forms of midazolam were estimated for further molecular docking. On the other hand, the AutoDock program hasn't been designed to work with...

23 July 2014 9,041 2 View

Does anyone have some knowledge on the Autodesk Maya software for 3D molecular animation and modeling?

A refined atomic model of the four-layer aggregate of the tobacco mosaic virus coat protein at 2.4-A resolution was used as a template to build up the 3D molecular image via the mMaya v1.3 add-on....

21 July 2014 8,457 0 View

What is the SWCNT (single-walled carbon nanotube) concentration in the blood serum after single i.v. injection?

The time dependence of blood serum SWCNT concentration after single i.v. injection was measured in rabbits (solid line). Each data point is the average emission intensity of captured SWCNT...

17 July 2014 1,998 0 View

Is there a possibility to avoid or eliminate a size-related bias in molecular docking and scoring for the AutoDock/AutoDock Vina algorithms?

The binding energy predictions were highly correlated with r2 = 0.88, F = 692.4, SEE = 0.775, and P-value < 0.0001 for selected blood-brain barrier choline transporter (BBB-ChT)-active/inactive...

11 June 2014 1,606 0 View