Anu Manhas

4 Questions 117 Answers 0 Followers

Questions related from Anu Manhas

How to select Pdie value (solute dielectric constant) in MM-PBSA calculations?

I want to know the use of solute dielectric constant in MM-PBSA calculations of the protein-ligand complex and what is the criteria of selecting pdie value for a particular system. Though the...

01 March 2019 9,614 1 View

How can we incorporate the interaction/s of the cofactor in a receptor-based pharmacophore model?

For the receptor-based pharmacophore generation, we generate hypothesis by utilizing the protein-ligand complex. However, if the ligand is forming a bond with the cofactor, then is it important to...

14 March 2017 3,136 6 View

Molecular Dynamics based Pharmacophore modeling?

What should be the appropriate time of simulation run and the criteria for the selection of time interval in order to extract the trajectory for the construction of molecular dynamics based...

04 January 2017 7,827 9 View

Ensemble Selection for Molecular Dynamic simulations of Protein-Ligand complex?

How to decide which ensemble (NVE, NPT or NVT) is suitable for Molecular Dynamic simulations of Protein-Ligand complex and is it necessary to go through NVT ensemble before moving on to NPT...

20 October 2016 5,604 6 View