I ran a simulation for two proteins in a complex, but the RMSD graph show instability after 45 ns. is it possible to represent such RMSD graph in article or use it for analysis?
I am running the pdb2gmx command for my protein using Gromos 54a7 force field, but I have this error: Fatal error: Atom type OUrea (residue UREA) not found in atomtype database while this atom...
04 May 2023 156 2 View
I am going to calculate the binding energy between two proteins, which one of them is post translationally modificated. Is there any way to apply this PTM in pdb file before MD simulation?
18 January 2023 3,728 3 View
Hi, how to run dyson orbital in gaussian? what is the keyword for this Job? I would like an input and an example
14 August 2022 458 0 View
I am trying to calculate binding energy between two protein using gmx_mmpbsa, but when I am running the last command to calculate binding energy (gmx_MMPBSA -O -i mmpbsa.in -cs md.tpr -ci...
09 June 2022 3,133 6 View
I am going to calculate the free binding energy of two proteins which are in a complex. I have used the umbrella sampling for this purpose, but after pulling, the two proteins do not separate...
06 March 2022 2,061 5 View
Hello, I am going to calculate the free binding energy between two proteins using umbrella sampling. I have docked the two proteins in a complex and then fixed one of them and pulled another...
10 February 2022 5,106 12 View
I use pectinase enzyme to hydrolyze pectin of apple pomace. and I have a question: What ratio of (g pectinase/g pectin) should I use for commercial target? I also have considered a ratio of 1.5%...
04 January 2022 9,586 1 View
Hi all, I have two small peaks in my XRD results that don't attribute to any compound that might be in my sample. This sample is the product of a reaction, so I'm wondering id there is any...
16 June 2021 3,095 13 View
Hello everyone .i'm trying to do TETRA ARMS PCR. My primers have TM :64 and one of the primers has TM :66(Reverse outer). How can I setup at higher temperatures to have mutant band? Because at 65...
03 August 2020 4,928 2 View
I want to know is it possible to determine a shelf life for a herbal formulation that is composed from more than 10 plants with several active constituents? determining 2 or 3 active constituent...
15 February 2020 1,104 6 View
The political participation of the Kirat Rai community in Nepal has evolved significantly over time: Historical Context Historically, the Kirat Rai people, like many indigenous groups in Nepal,...
05 August 2024 5,950 1 View
I got comment on my FTIR data figure from a reviewer. The reviewer said "FTIR data in Figure should be repeated. there is no bassline." I made Y off set comparison graph of FTIR on OriginLab. Can...
03 August 2024 6,070 3 View
I have used Prussian blue nanoparticles as a redox couple. The PBNPs have been made using only one salt precursor. Also, during scan rate studies, a small oxidation peak can be consistently found...
31 July 2024 9,697 0 View
The entropy measured of molecular graphs plays a crucial rule. The network structures in some cases are very lengthy calculations to handle. Some author avoid to construct table where as most...
30 July 2024 3,126 0 View
Here, I have attached the UPS graph. I'm trying to calculate the DOS/DOVS from the UPS.
29 July 2024 4,971 1 View
The first step is to analyze a 2D molecular graph and implement partitioning techniques to calculate the topological indices. Secondly impose statically tools to generate QSPR model, may or may...
24 July 2024 9,644 1 View
The Louvain method – named after the University of Louvain where Blondel et al. developed the algorithm – finds communities by optimizing modularity locally for every node’s neighborhood, then...
23 July 2024 6,659 0 View
For a partition of an integer \lambda, what does the difference \lambda_j - \lambda_{j+1} represent in relation to the conjugate partition, , with \lambda_j being the j-th element of \lambda?
23 July 2024 8,008 1 View
Let n∈ℕ, where the function f:A⊆ℝ𝑛→ℝ, 𝐴 is Borel, and (A,d) is a completely seperable space. What is the name of the functions where the graph of f in any (n+1)-dimensional box of A×ℝ is...
17 July 2024 258 1 View
When preparing a graph of fluorophore intensity vs. analyte concentration, the linearity shows an R² of 0.999. However, when plotting the same data as Fo/F vs. analyte concentration, the linearity...
13 July 2024 7,131 0 View