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Questions related from Sergey Shityakov
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 4,871 6 View
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 8,403 3 View
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 1,227 1 View
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 4,417 2 View
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 9,186 3 View
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 529 3 View
Using the Autodock program, the calculations for midazolam (M) -TRIMEB (T) complex ended up with the equilibrium binding constant value (Kb) of 40.6 μM. Binding and inhibition occur in the...
25 August 2014 2,656 4 View
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 2,551 5 View
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 9,046 2 View
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 8,465 0 View
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 2,003 0 View
The transmission electron microscopy (TEM) images, revealing the interior structure of the yeast cell (Saccharomyces cerevisiae), are shown below. The cells contain many vacuoles (V) and...
24 June 2014 801 2 View
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 1,612 0 View
According to Dedrick et al, the free drug concentration in the peritoneal cavity is described as its exponential decrease since the drug diffuses down the concentration gradient into the...
24 April 2014 1,231 2 View
In my experiment, the AUAC parameter provided lesser numbers, such as 0.69/0.68 for AutoDock/ADVina (AUC value of 0.86 for AutoDock and 0.84 for ADVina, respectively).
14 February 2014 5,136 2 View
We have developed the two-compartment model for general anesthetic sevoflurane formulated with sulfobutylether-beta-cyclodextrin (SBECD) using Wolfram Mathematica and SystemModeler. The results of...
01 January 1970 2,704 0 View
Students in Professor Sergey Shityakov’s lab are immersed in VR-assisted molecular design experiments related to biomedical research. Wearing a virtual reality headset, they appear focused on...
01 January 1970 775 1 View
