I used Glide in Maestro v11.1 to dock ligands that clearly interact with an active site metal. The metal-coordinating atoms are placed at a distance which allows metal coordination in the docked poses (
Export as the docked complexes pdb and try to visualize in chimera, as it has more options for rebuilding the metal coordinations
What is the prepared reference material that can be used in the ICPE-9820 Shimadzu Japan instrument, which employs inductively coupled plasma optical emission spectrometry (ICP-OES) to measure...
06 August 2024 1,896 1 View
Hello everyone, I am currently working on a research project that aims to integrate machine learning techniques into an open source SIEM tool to automate the creation of security use cases from...
04 August 2024 3,196 2 View
DOS version.
29 July 2024 6,064 1 View
I synthesised a nanocarrier by conjugation MOF (MIL-100) with folic acid for use in chemotherapy but the samples didn't dissolve completely in aqueous solution or DMSO. Instead, they only...
19 July 2024 8,522 0 View
In general, the characteristic of electric current as a function of voltage in argon plasma jet using dielectric barrier discharge in atmospheric pressure, jet length will increase by the increase...
16 July 2024 9,316 1 View
15 July 2024 2,414 1 View
I need help for find a subject for PhD in insect physiology
12 July 2024 8,227 1 View
Effective collaboration between scientists from different disciplines is crucial for tackling complex, multifaceted research problems. what is the strategies and considerations that can help...
02 July 2024 6,367 5 View
I have a problem defining my mat[2], can you help me? THANKS [ M a t e r i a l ] mat[1] Ce 2 O 12 W 3 mat[2] Si 1 O 2 [ Mat Name Color ] mat name color 1...
02 July 2024 4,534 0 View
Preprint servers play a valuable role in the scientific publishing workflow by accelerating the sharing of research, promoting openness and transparency, and diversifying the publication...
01 July 2024 4,022 2 View
If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...
07 August 2024 5,343 2 View
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 View
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 View
If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...
03 August 2024 4,787 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
If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...
03 August 2024 3,927 2 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer
30 July 2024 3,354 1 View
i m interested in pca analysis of c-alpha atoms in gromacs for that i used the following gmx_mpi covar -s mdca.tpr -f mdca.xtc -o eigenvalca.xvg -v eigenvecca.trr -av average.pdb -n index.ndx but...
30 July 2024 1,607 1 View