What charge and multiplicity should be used for Heme-Oxygen complex while optimizing using gaussian?

11 November 2018 0 1K Report

I want to optimise heme with oxygen molecule using gauissian. The Heme B structure with imidazole as one axial ligand and oxygen as another is used here. What should be the spin state of Fe here and what should be the charge?

Badges
Science topic

More Rahul Suresh's questions See All

What is the difference between fermi energy from DOS and Bandgap from HOMO-LUMO?

Hi. What is the difference between fermi energy from DOS and Bandgap from HOMO-LUMO? Should they both be same? relatively in my work the fermi energy calculated from DOS is double the bandgap...

06 July 2019 6,482 6 View

Is it possible to have LiC5 combination in case of Li ion adsorption on cathode material?

Hi. I am calculation adsorption Li ion on carbon surface. I find Li ion is adsorbed effectively on the surface forming LiC5. Also on modifying the carbon atom assembly by doping N and H, the...

04 May 2019 7,832 2 View

How to roll a 2-D sheet to 1-D tube?

Dear all I am working with 2-D sheets similar to that of graphene and BN sheet. I want to roll this sheet to 1-D tubes. Unlike graphene, they do not roll to sheets on optimization. Is there any...

31 December 2018 1,426 0 View

How to differentiate red and blue shift from UV spectrum obtained using computaion?

I have performed TDDFT for Heme molecule with imidazole axial ligand and obtained the absorption spectrum. Later I have added few gas molecules to Heme and the absorption spectrum is compared with...

31 December 2018 4,508 3 View

What are the allowed electronic transitions that can be calculated from NBO analysis?

Hi all, From NBO analysis, I observe various electronic transitions that take place between two atoms such as σ* - n*, n* - n* which contribute to the maximum stability, σ - n*. Are these...

08 September 2018 8,360 4 View

What are the allowed electronic transitions that can be calculated from NBO analysis?

Hi all, From NBO analysis, I observe various electronic transitions that take place between two atoms such as σ* - n*, n* - n* which contribute to the maximum stability, σ - n*. Are these...

08 September 2018 10,002 3 View

What is the hybridization of Fe metal atom in heme with two axial ligands?

What is the hybridization of Fe metal atom in heme with two axial ligands? and what will be the hybridization with one axial ligand? How to calculate it? Thnak you

08 September 2018 7,558 3 View

What are the bonded parameters of fluorine molecule in OPLSAA ff for gromacs?

I want to add the bonded parameters for fluorine molecule in oplsaa ff. I find a term kb in the ffbonded.itp. How to obtain that value for F-F molecule?

06 July 2018 9,915 2 View

What will be the charmm script for SMD simulation of a dimer?

Hi. I wan to perform a steered MD simulation on a protein dimer. I would like to get some assistance in framing the charmm script for the pull code. The system consists of a dimer protein (Chain...

05 June 2018 4,321 3 View

How to analyse a Cluster.xpm file generated using Gromacs?

Hi I have simulated a protein for 100ns and the cluster analysis is performed. The xpm file is converted to eps. How should I read a cluster output and what does it infer. I have performed...

04 May 2018 8,553 6 View

Which Scopus Journal provides the most affordable fees?

"PUBLISHING IN A SCOPUS JOURNAL" Researchers are now at a cross road. The critical need to publish in a Scopus or ISI, etc journal is ever vital. Journal Publication fees must be submitted....

10 August 2024 8,621 1 View

Seeking Advice on Viability and Execution of Undergraduate Thesis Topic?

Hello everyone, I am currently developing a thesis proposal and would appreciate your input on its viability and how to effectively carry it out. My proposed topic is: "Does the perceived threat...

10 August 2024 8,992 0 View

Who will be moral responsible for the death of thousands of people in the event of an earthquake?

Who will bear moral responsibility for the deaths of thousands of people in the event of an earthquake? Weeks and months remain before the onset of strong earthquakes that bring death to...

08 August 2024 6,134 12 View

Are there any instruments for studying time similar to the way it is in space?

There are a huge number of methods for studying objects in space, according to the senses (and not only). Mechanical, thermal, optical, acoustic, electrical, magnetic, based on particle beams,...

06 August 2024 7,102 0 View

In the case of a wound l recurrence after radical breast cancer and sentinel lymph node biopsy. Are the sentinel lymph node procedure recommended?

In the case of a wound l recurrence after radical breast cancer and sentinel lymph node biopsy. Are the sentinel lymph node procedure recommended? If no axillary lymph node dissection was not...

05 August 2024 8,056 1 View

Why don't d-orbitals split themselves, why does it take a ligand? why don't protons from ligand repel nucleus split d-orbitals?

why don't d-orbitals split themselves because of themselves without the presence of ligands? Electrons are indistinguishable. Why wouldn't it be more correct that protons from a ligand split the...

03 August 2024 3,589 3 View

Why doesn't chromium 2+ ion use all its d-orbitals to receive lone pairs from six waters in [Cr(H20)6)]3+?

I'm guessing it's because the ligand experiences too much electron repulsion or proton repulsion from the chromium to insert them close to the 3d-orbitals which are close to the metal nucleus. Is...

03 August 2024 1,370 1 View

Regarding a model for simulating battery charge and discharge, what do you consider to be high fidelity?

Regarding a model for simulating battery charge and discharge, what do you consider to be high fidelity? What is the acceptable percentage of error (regardless of the metric)? Could you suggest...

03 August 2024 5,358 0 View

Interested in a SCOPUS collaboration?

Hi RG family. My team and I are working on some SCOPUS publications and we need co-authors who are willing and capable of undertaking both qualitative and quantitative-based studies. The scope...

02 August 2024 7,843 0 View

Interested in a SCOPUS collaboration?

Hi RG family. My team and I are working on some SCOPUS publications and we need co-authors who are willing and capable of undertaking both qualitative and quantitative-based studies. The scope of...

02 August 2024 8,572 0 View