Santosh Dhungana

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Questions related from Santosh Dhungana

How to calculate intermolecular energy inhibition constant arms from docking of ligand protein in autodock vina?

Autodock vina just provides binding affinity and docked protein and ligand .when their interaction start off and view data table on biovia discovery studio,no information about inhibition...

17 August 2024 4,301 1 View

Is it possible to have greater homolumo energy gap of molecule in polar solvent like water (i.e stable) and lower gap in non polar solvent (Reactive)?

I had performed homo lumo calulation of abametapir molecule (C12H12N2)in different polar and non polar solvents like water , DMSO, DIETEHYL ETHER , CCL4. THE frontier energy gap in polar solvents...

12 August 2024 5,164 0 View

What does all negative values laplacian electron density in qtaim analysis indicate?

I perform qtaim analysis for a molecule and obtained all negative laplacian electron density.what does it mean

17 June 2024 1,936 0 View

I optimize molecule in gas phase and used it for other solvent phase calculation like ftir uv .is this procedure correct or i should opt in solvent ?

I optimize molecule in gas phase in gaussian , used this optimize geometry for solvent state while doing ftir , uv, dos. is this procedure correct if not what to do? If anyone know help me please?

21 April 2024 933 0 View

What should i optimize phase or state to perform gaussian calculation in both gas and solvent phase and their neutral and anion or cation state?

For simply to perform any gaussian calculation in solvent phase and anion state or cation state , what should i optimize either solvent phase or anion state to obtain more precise result.

22 February 2024 2,668 1 View