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Questions related from Rahul Suresh
Hi. I am calculating reaction pathway based on AFM/STM experiment. The experimental setup includes I=0.5pA and V=0.2V and the bias voltage is increased to 2V. So here how will I define the...
12 August 2021 7,185 12 View
I want to do casscf calculation on porphyrin molecule with Fe as central metal ion at +3 charge. Before starting the casscf, I wish to start with general relaxation to get used with ORCA....
24 December 2020 2,550 4 View
I have attached an image. Can you kindly explain what does it mean from the delocalization of P-orbital from the LUMO plot? I have made a statement " From the LUMO plot it is seen that the...
31 March 2020 10,086 3 View
Hi all Greetings. I have calculated the fermi energy of material from HOMO-LUMO levels obtained from gaussian results. HOMO (eV) LUMO (eV) ENERGY GAP (eV) FERMI ENERGY...
24 February 2020 2,120 4 View
Hi everyone What is BD, BD*, LP and LP* in NBO analysis? What is physical meaning of LP*? Thank you
24 February 2020 2,277 7 View
Hi I want to simulate graphene sheet in salt water. I am confused about adding salt content to the water box. Is it simply about adding molecules of NaCl or should we include it like Na+ and Cl- ?...
14 February 2020 7,616 5 View
Hi I want to model a receptor protein (Vasopressin 1b) with uniprot id P47901. The third IC loop needs to be handled with more precautions due its long length. I can assure you that the credit...
22 December 2019 4,274 8 View
Hi all. I am studying interaction between Fe (II) ion and few halogenated gas molecules using DFT. I find that low spin state of Fe(II) shows strong absorbance, that is they interact but in case...
26 February 2019 4,808 2 View
Hi I have a halogen interacted Heme for different charge of Fe. I find the intensity of the soret peak is no way uniform and it varies for every complexes. So i have few questions based on...
25 January 2019 8,438 3 View
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...
24 January 2019 2,154 3 View
Hi everyone. A doubt from the scratch. I am working with a system to understand the effect of spin multiplicity. The system with Fe ion absorb the gas molecules at low spin multiplicity and not...
08 January 2019 6,251 4 View
Hi. I am working on a unusual protein-protein docking method. The protein structures are modeled using Homology modelling and docked using various servers. There is no complex crystal structure...
19 June 2018 9,503 4 View
Hi. I performed MMpbsa analysis for a protein protein complex with 424 and 248 residues for each protomer in the presence solvent. The trajectory length was 10ns. Dielectric constant was 2 and...
23 May 2018 2,607 2 View
I have a vague doubt. Do these receptor proteins [GPCRs] are always perpendicular to the lipid bilayers? can't they be parallel to the lipids or immersed completely inside the bilayer? Can anyone...
27 April 2018 294 6 View
Dear all, I have docked a receptor protein to another receptor (Hetero) using ZDOCK and top 10 predictions are obtained. Of the 10, 9 predictions look little weird for me, where both the...
26 April 2018 660 8 View
Input ! UKS cam-b3lyp D3 def2-tzvp def2/J RIJCOSX gridx6 NoFinalGridX grid6 finalgrid6 smallprint opt freq %PAL NPROCS 32 END %scf CNVDIIS 1 Maxiter 500 Lshift 1.0 end %Maxcore 100000 %output...
01 January 1970 5,609 2 View
Dear researchers, I am trying to fit a FTIR spectrum with a reference spectrum using linear regression. However, I ended up with errors regarding the shape mismatch of the files used. I have...
01 January 1970 6,046 5 View
Dear researchers I have a hyperspectral image from FTIR (.mat) Content and shape of the file --- Content of key: 'dY' --- 480 --- Content of key: 'dX' --- 480 --- Content of key: 'wn' ---...
01 January 1970 105 0 View
Hi, I have calculated band structure for metalloporphyrin molecule using Siesta. I just started as trial and error before using high symmetry k points. Can anyone suggest how to scale the band...
01 January 1970 8,029 3 View
