I want to analyze my ligand molecule based on their HOMO and LUMO values using Argus lab software, can anyone tell me what is the procedure to get the result using the same software.
I am trying to pulldown my GFP fused protein of interest using ChromoTek GFP-Trap® Magnetic Agarose. My protein is not binding to the beads. Expression of the GFP-fusion protein has been...
02 June 2024 8,541 0 View
Hello everyone, One can obtain the canonical HF orbitals and localize them by Pipek, Ruedenberg or Boys method to obtain Localized Molecular Orbitals (LMO). One can perform CCSD calculations with...
07 December 2023 3,294 0 View
I have been using PySCF to obtain the two-particle density matrix from a ccsd(t) calculation. However, the calculation is not so memory efficient. But, one can obtain, store ,and manipulate the...
23 October 2023 2,576 0 View
Can anyone help sharing a robust method of sulfonation for the last step of Alexa488 synthesis? It seems quite tricky. I appreciate your help of any suggestion.
17 September 2023 3,200 0 View
Dear All, I am going to use NGA-east attenuation relationship for a work. While I am using the NGA Atkinson Boore attenuation relationship for hard rock site ( Vs=3000 m/sec) an 1.5 time...
03 September 2023 916 1 View
I'm Eagerly waiting to get a chance in the research field image processing
13 June 2023 8,365 5 View
Here, I have attached an out video of an delamination problem. Here, it is noticed that many elements are deleted at a time. But not able to figure out the reason. Any lead in this regards are...
19 October 2022 5,117 1 View
We have seen and observed how cloud can be used to host unlimited data. Is there any possible method that the RAM of a computer can be connected to a cloud service so that computers do not run out...
11 October 2022 9,982 7 View
In am going to perform PSHA analysis by gridded seismicity approach in R-Crisis. But during compilation, I am getting following errors. "bounding boxes of gridded seismicity and geometry are not...
13 September 2022 6,044 1 View
Any existing dataset and R code available for multi-covariate PCA, mostly dealing with different aspects of CT images? Any paper, repository or help will be appreciated.
07 February 2022 10,003 2 View
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
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
Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer
30 July 2024 3,354 1 View
Good day, I am a student trying to work on Autodock for a project regarding Ligand-DNA interaction so i am quite new to molecular docking. i have followed tutorials and did all the steps...
28 July 2024 2,136 4 View
I am performing fluorescence experiments using a ligand to detect metal ions. I want to determine the Lowest Detection Limit (LOD) using the formula LOD = 3σ / K. However, I'm uncertain about...
19 July 2024 1,086 1 View
I have been able to assign the CHARMM forcefield to my ligand i.e. acetyl coenzyme A but not the amber forcefield. I want to run amber forcefield and the parameterization of ligand is failing. I...
15 July 2024 7,323 1 View
Hi! I am currently working on a protein where I have selected residues within 10A of its bound ligand in pymol. However, I can not find a way to print out what residues are contained in that group...
15 July 2024 1,727 1 View
Hello! everyone, I am trying to study in silico Protein-Protein and Protein-RNA interactions. Now, is there any tool with which I can identify the interacting amino acid residues or the...
14 July 2024 950 2 View
During the preparation of a ligand molecule in autodock or openbabel Cl atom is not showing in the .pdbqt file whereas it was present in the pdb and sdf file. Due to this Cl atom is not showing in...
13 July 2024 3,486 6 View
Hello, Dear! Generally, I used CHARMM36 + cgenff force field for simulaiton. But,, due to certain parts of lignad, force field cannot be generated using Cgenff. Can I use different force field...
10 July 2024 9,513 3 View