Is MOE a reliable software for molecular docking?

More Pratik Ramjivan Shriwas's questions See All

How the electron and hole pocket near the fermi level in the band structure affect thermoelectric properties of Topological half-Heusler compound?

How the electron and hole pockets near the fermi level in the band structure affect the thermoelectric properties of the topological half-Heusler compound?

26 June 2024 2,933 0 View

Is there a good way to find ZZ symmetric basis for 1D Quantum Lattice?

Hello, I am working with a Hamiltonian with ZZ conservation symmetry. From what I know, if a symmetry is known for a given Hamiltonian and we can find a basis for that symmetry, then we can,...

28 March 2024 3,570 0 View

I am interested to learn Transfer matrix method for perovskite solar cell. Any suggestions how to get a knowledge of this?

Theoretical method for perovskite solar cell

12 March 2024 9,329 0 View

How to do the gromacs clustering of NAMD based MD simulation output please suggest ?

please provide codes

25 June 2023 809 2 View

How to make hydrophobic silica aerogel without aggregation of silica particles?

i am trying to to reduce the particle size of silica aerogel but while reducing the particle size the particles of the silica aerogel aggregate..please give me somew suggestion

19 April 2023 9,444 2 View

How to check Cytokine level in Rabbit after wound creation?

I want to check Cytokine (IL6 ,TNF-alpha ) levels in the Rabbit after wound creation with and without treatment . I am planning to do ELISA quantification. As per my research Blood plasma would be...

12 April 2023 1,053 1 View

Hi Can anyone send any tutorial how we can plot electron density map of different Miller planes of a particular crystal structure by G Fourier ?

Is it possible to plot electron density map of different Miller planes of a crystal structure

12 December 2022 3,408 1 View

Anyone knows Microbiology test specification for Cosmetics?

Anyone knows Microbiology test specification for Cosmetics? need for TAMC, TYMC, Pathogens specifications

10 November 2022 9,532 3 View

Carbon input by cotton and greengram ?

When calculating C input, how much rhizodeposition by cotton and green gram root residue should be taken into account?

31 July 2022 3,212 0 View

How to find parent child relations between words?

I have set of tags per document, and want to create a tree structure of the tags, for example: Tags: - Student, - Instructor, - Student_profile, - The_C_Programming_Language_(2nd Edition),...

09 May 2022 5,892 2 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View

For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

05 August 2024 7,727 4 View

Why don't d-orbitals split themselves, why does it take a ligand? why don't protons from ligand repel nucleus split d-orbitals?

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

Why doesn't chromium 2+ ion use all its d-orbitals to receive lone pairs from six waters in [Cr(H20)6)]3+?

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

How to start a Molecular Dynamics Simulation?

Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...

03 August 2024 3,371 3 View

Which will be the best software for the Hydration shell analysis with molecular dynamics?

I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?

02 August 2024 3,143 4 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

How can you draw a coordinate bond between a metal and donor atom in metal complexes, using discovery studio visulizer software?

Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer

30 July 2024 3,354 1 View

How to restart MD without using checkpint file in GROMACS?

Dear All Gromacs User I would like to restart MD without using checkpint .cpt files? I heard there is a way for acheiveing this. Any input and sugegstions are most welcome. Thanking You Budheswar

29 July 2024 3,084 8 View

AutoGrid and Autodock 4.2.6 window opens for 1 second then closes and there is no output files?

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