Shradheya R.R. Gupta

5 Questions 11 Answers 0 Followers

Questions related from Shradheya R.R. Gupta

How to calculate the ΔG value from the value of Ki , KD and IC50?

I need to validate my binding free energy prediction tool by comparing its value with the experimental value. To do so I need experimental ΔG value but it is not provided directly. Diffrent...

27 July 2024 150 2 View

How can I find pathways using the dataset having many GSM ID's as columns?

I have a dataset with 149 columns as GSM ID's and first columns as a Gene Name (Screenshot attached). Total 20,000 rows (Genes) are present. How can I analyze the dataset to find the Biological...

30 June 2021 6,655 4 View

Is it OK to have high RMSD value of ligand after simulation?

I have performed protein-ligand simulation of 50ns. The RMSD of ligand after least square fit to protein backbone is ranging from 3-4 angstrom. Is it OK to have it? Please suggest

04 January 2020 3,954 10 View

How to solve installation error while linking mpi in Gromacs?

While installing Gromacs with GPU+CUDA+MPI I got the error at linking of MPI. commands:- cmake .. -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_OPENMP=ON -DGMX_GPU=ON -DGPU_DEPLOYMENT_KIT_ROOT_DIR=...

01 January 1970 8,644 3 View

How to run GROMACS on cluster?

Respected Researchers, I have six i7 computers with 4 physical cores and each core with 2 threads and all are connected with LAN. Therefore, I want to run the GROMACS in parallel (cluster). I...

01 January 1970 5,569 2 View