EPIK Ionization Penalty in Schrodinger Maestro: Less or More; Which is favourable?

Uddipta Ghosh Dastidar @Uddipta-Ghosh-Dastidar

21 February 2023 0 10K Report

In the LigPrep module of Schrodinger Maestro, using EPIK, several ionization states are generated for a single molecule. To choose among them according to ionization penalty values, are the states having lower ionization penalties better?

Badges
Science topic

Similar topics
Filing

More Uddipta Ghosh Dastidar's questions See All

Z-average size from Dynamic Light scattering can it be lower than the original probe size?

Hi everyone, Recently I have been conducting Dynamic Light scattering experiments in a micellar solution at 5 and gel at 37 degrees of Celsius with latex particles of diameter 190-500 nm. While...

01 August 2024 1,168 4 View

GSH estimation assay: What is the right choice of standard?

Hi there, My question is: What standard curves should be used while estimating Tot GSH and GSSG by kinetic method using GR enzyme mediated recyling with DTNB chromophore? Actually I am following...

01 August 2024 8,217 1 View

Intracerebroventricular (ICV) AAV inj.?

I'd like to know if anyone has got experience in intracerebroventricular (ICV) AAV inj. I am looking for a concomitant spread of the AAV including but not limited to the motor cortex and the...

12 July 2024 781 0 View

What is the maximum acceptable degradation of gain in the orthogonal plane relative to the beam scanning plane for beam steering antennas?

In research papers on beam steering antennas, while the radiation pattern for the beam scanning plane (such as the horizontal or vertical plane) is typically presented, details regarding the...

03 July 2024 8,321 0 View

What kind of surface morphology must be there for good photocatalytic activity of thin film?

If I want to increase the photocatalytic activity of a thin film sample what should be it's ideal surface morphology and parameters? All scientific answers related this are highly appreciated.

19 June 2024 6,744 0 View

Why I am getting follwing error when I tried to open .dta file in SPSS25?

>Error # 7202. Command name: GET STATA >Input dictionary read error. >Execution of this command stops. Cross Product Matrices are not supported

19 June 2024 5,423 0 View

Which deposition technique is better (Spin Coating/Dip Coating) for making Ni doped ZnO thin film for better photocatalytic activity?

If I want to improve the photocatalytic activity of Ni doped ZnO thin film then which would be the better deposition process for thin film Spin Coating or Dip Coating?

18 June 2024 7,678 2 View

What are the possible parameters needed to be tuned for better photocatalytic activity of thin film?

If I want to enhance the photocatalytic activity of Ni doped ZnO thin film. For this what are the parameters I need to tune and how? Related this all scientific answers/explanations are highly...

16 June 2024 4,533 1 View

Curing of Novolak resin with hexamine develops yellow color. I believe it is due to azo linkage -C-N=N- C- What is the reaction mechanism?

Also, I will appreciate whole curing mechanism of Novolak with Hexamine

14 June 2024 9,908 0 View

How are cancerous cell lines generated in 1900s sold today have the same genetic profile?

From the definition of cell line, they are indefinitely propagated/subcultured. However, in practice beyond a certain passage number, they are said to loose characteristic gene profile, for e.g....

10 June 2024 6,890 1 View

Can we find a statistical matrix mechanics equivalent to the Schrödinger equation?

We assume that we can find a statistical matrix mechanics equivalent to Schrödinger's PDE in two consecutive steps: i-Transform the Schrödinger PDE describing the wave function Ψ into its square...

27 July 2024 3,959 4 View

Is it true that there is a physico-statistical meaning to the constant π other than circular geometry but the iron guardians of the SE deny it?

We assume that there is a physico-statistical meaning to the constant π other than circular geometry, but the iron guardians of the Schrödinger equation deny this. The iron guardians of the...

22 July 2024 4,285 9 View

How to extract binding energy from pv.maegz file without using Schrodinger?

I have conducted virtual screening using Schrödinger on a database of 17,000 molecules. Unfortunately, I cannot use the system with the Schrödinger license at the moment. I am trying to find a way...

18 July 2024 2,881 4 View

How to calculate theoretical Ki from the docking results?

I have used Schrödinger (Glide) for docking

13 July 2024 3,003 1 View

Is unified field theory Schrödinger's wave equation or its square?

We assume that the Schrödinger wave equation, iℏ(dψ/dt)= Ĥψ. . . . . (1) is incomplete and cannot be considered a unified field theory. on the other hand, its square, d/dt)partial U= D Nabla^2...

06 July 2024 7,106 8 View

Is Schrödinger's equation the same as the heat diffusion equation?

Doing a Google search brings up the statement (Schrödinger's equation and the duality diffusion equations are equivalent. In turn, Schrödinger's 1931 conjecture is solved.). The above statement is...

25 June 2024 9,791 4 View

GC-FID Resolution Issue ?

I am working on CO2 photoreduction. During my work, I am facing a problem with my GC-FID analysis. Some of my analyses are showing a peak shape resembling a hump or a steep decline in the region...

21 June 2024 8,623 5 View

What are some reliable methods to measure the concentration of H2 gas at ppb levels?

We'll have vials in which we expect H2 generation to occur. Over the first few days, the amount of generated H2 is expected to be at ppb level. GC (+ TCD) detector is best when your H2 level is...

18 June 2024 254 3 View

Is it true that Schrödinger's partial differential equation faces fatal problems?

The short answer is yes. The Schrödinger equation is over 100 years old and, what's more, it was born incomplete. In 2020, a new numerical statistical theory called Cairo Techniques emerged that...

04 June 2024 10,121 2 View

How can I get to the parent molecule name by inputting the MS fragments values?

I did GCMS/MS, LCMS of my sample of interest. I got Mass fragments in ionization process. Now facing issues to get the parent molecules name/formula. Due to complexity of sample (its a mixture of...

01 June 2024 1,056 4 View