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Questions related to Molecular Dynamics Simulation
As per suggested i optimize molecule in semi emipirical Am1,pm3 set and reoptimize it in dft . And directly optimize from gaussian input file . But optimize geometrical parameter and mulliken...
10 March 2024 6,700 2 View
what would be the commands in the input file for Spin-orbit coupling constant calculation in ORCA?
07 March 2024 3,857 1 View
Greeting, currently working mixing of thermoset and thermoplastic polymer to from a coating. I would like to study in term of diffusion either both material miscible or immiscible between these...
08 February 2024 7,693 2 View
Dear Researchers, We are seeking to conduct a dilatometry test on a cylindrical green pellet of doped ceria ceramics featuring dimensions of Diameter = 8 mm and Height = 20 mm, encompassing a...
11 January 2024 1,893 1 View
I am using a pET28B vector to clone my 2.1kb insert digested with BamH1 (fwd) and Xho1 (rev) restriction enzymes. I'm using over 1ug of DNA for restriction digestion, kept at 37°C for over 3...
10 January 2024 1,038 4 View
Is there a way to analyze labile carbon and refractory carbon using an elementar analyzer?
09 January 2024 2,311 3 View
Dear community! I wish my message find you well. I need to simulate rolling wheel and I need to define a local coordinate system at its center to define rotation angle of the wheel about its axis....
08 January 2024 3,680 1 View
Greeting, in my study I am using reinforced polyester as primer with addition of self healing agent. What should be suitable testing/characterization in order to study the self healing as well the...
03 January 2024 1,810 8 View
Hello, I want to perform 100ns GROMACS simulation using CHARM27 force field on a protein-ligand complex where my protein is CYP51 (PDB ID: 5V5Z) which contains a heme group covalantly bonded to...
27 December 2023 9,374 2 View
If $f_0^0$ is the Fermi-Dirac distribution function, and if the first line of the attached Fig is correct, then is the second line correct? ∂_{a/b} are derivative over $k_x$ and $k_y$. If the...
27 December 2023 6,463 0 View
In Gromacs we have Pull code, is there any code or options related to pushing back the molecule or part of it after pulling it? I want to see if the conformation or any other structural events...
20 December 2023 7,587 2 View
how we Integer nanoparticles in paints?
15 December 2023 9,544 3 View
My team conducted a prospective objective clinical study where we followed-up cancer patients who took a certain medication while undergoing conventional chemotherapy. We used objective reponse...
15 December 2023 9,562 1 View
Hello, total beginner in genomics and bioinformatics. We have modified HEK293 in our lab and we sequenced its Whole Genome (Pacbio long reads, mapped on hg38). I would like to identify the...
14 December 2023 9,690 1 View
Do you know of any online resource to computationally screen a patch in a protein structure for drug-like ligands?
12 December 2023 8,351 1 View
I am reaching out to seek assistance in utilizing the GAP machine learning potential that developed 2018 publication titled "Achieving DFT accuracy with a machine-learning interatomic potential:...
07 December 2023 7,652 1 View
Hi all, I have a project to calculate noncovalent bonding interaction. I want to identify if there are any INTRAmolecular interactions in my compound. I was using NCI from Multiwfn to perform it;...
06 December 2023 2,248 5 View
Dear all, I have to analyze the trajectory and calculate all distances between a group of atoms (each separate particle) and all the surrounding waters, which were at the distance cutoff
06 December 2023 4,708 0 View
I'm measuring serum mice IgE against ovalbumin after 2 IP sensitization followed by 3 intranasal challenges, unfortunately I'm unable to measure the IgE titre due to tge presence of IgG that much...
05 December 2023 1,971 2 View
I am trying to model a pyrolysis process in Aspen Plus, where the ultimate analysis is as follows: Carbon (C) wt% d.b.: 47.55 Hydrogen (H) wt% d.b.: 6.20 Nitrogen (N) wt% d.b.: 0.07 Sulphur (S)...
04 December 2023 8,977 5 View
I would like to inquire about the requirement of payment for publishing scientific research papers in international journals. Specifically, I am interested in knowing whether there are fees...
03 December 2023 8,010 2 View
The cells mentioned here is present both in outer and inner phloem
02 December 2023 4,183 1 View
Dear all, I have developed a pharmacophore hypothesis using receptor cavity since my protein has no co-crystallized ligand. I , now, aim to validate it using a set of actives and decoys. I tried...
01 December 2023 1,473 0 View
The motivation comes from the following common observation. Blocks of stone with large dimensions (say of the order of three meters or larger) can be easily fractured into two pieces. First,...
29 November 2023 5,339 2 View