Hi, could anyone tell how the Epsilon-SVR perform the regression in Support Vector Machines (SVM)?

04 February 2017 723 2 View

Phase inversion for PVA polymer ?

17 May 2016 4,410 5 View

How to remove the number of variable limitation on the Stata kitchensink package?

I am trying to use the Stata kitchensink package for a model with more than 10 independent variables. Unfortunately, the package does not allow models to include more than 10 independent...

09 March 2016 9,572 3 View

How do you obtain the apparent diffusivity coefficient by knowing the thickness versus annealing time data?

25 December 2014 3,740 11 View

Is there a way to translate STATA syntax to SPSS syntax other than manually?

Is there any way (other than manual) to translate STATA command syntax to SPSS syntax?

28 November 2014 198 5 View

No title

11 March 2013 5,456 4 View

Help with cell dilution

17 April 2011 6,954 10 View

What are the most common signal-to-noise ratio (SNR) values in medium voltage and low voltage power networks for voltage and current measurements?

I am looking for the values of SNR for voltage and current measurements for 20 kV, 10 kV or 0.4 kV power networks.

01 January 1970 4,430 3 View

How to calculate Ligand-active site distance in a ligand-protein complex from MD simulation?

I have run a MD simulation of a ligand-protein complex in GROMACS using CHARMM forcefield. Reviewer has asked me to calculate Ligand-activesite distance and binding free energy of ligand with...

27 February 2021 4,703 1 View

How long does it take to design and validate transition state analogue inhibitors?

Hi, I'm asking from the point of view of designing a research plan: How long (approximately) can it take to determine the transition state structure of an enzyme substrate using kinetic isotope...

14 February 2021 2,610 1 View

How to check if the PMF profile obtained from ABF simulation is correct?

I am doing ABF simulations to calculate ligand binding enegy. The PMF profile that I get using single long ABF simulation is attached as pmf_total.png. When I do this ABF calculation with 10...

10 February 2021 4,170 2 View

Ligands with 3,4,5-trihydroxyphenyl group?

Hi In the design of a bidentate ligand with imine group, is it okay to have a 3,4,5-trihydroxyphenyl group in the structure? In other words, does the 3,4,5-trihydroxyphenyl group compete with...

08 February 2021 4,977 7 View

How can I make a center of mass vs time graph?

I have a trajectory file of about 1000 frames which I have calculated a center of mass for each frame. I would like to use the first frame as a reference and see how much the center of mass...

04 February 2021 5,774 1 View

Is there any difference between "SEP" as a non standard residue and phohophorylated serine?

I am trying to run a molecular dynamics simulation for a ligand that contains a "SEP" residue. also, I am preparing my files using Charmm-GUI using charmm36 ff, but it says that it will rename my...

31 January 2021 6,321 1 View

How do you get around this AutoDock Vina error?

I get the following error messages after running the simulation: Sorry, there are no Gasteiger parameters available for atom ligandx.ligand:A:lig1:O7 AutoDock Vina ligand docking initiated for...

26 January 2021 3,822 3 View

Best tool to build missing residues, minimize and validate a ligand model?

I am working on a ligand that is co-crystalized to parotein, but the ligand is missing some residues that makes it appear as if it was separated into two ligands! what I need is to connect them...

23 January 2021 3,975 7 View

Can anyone suggest me solution to fix the following problem?

i am working with MD simulations. i am facing error from CGenff server while predicting topology for my ligand file ligand_fix.mol2. error= "readmol2 warning: unrecognized element "Du"readmol2...

21 January 2021 8,290 7 View

What is the best way for mobility estimation in GROMACS?

I need to estimate the mobility of some atoms in the molecule within a molecular dynamics simulation and compare the values for different simulations. I use trjconv -fit rot+trans to fit C-alpha...

19 January 2021 531 3 View