Prasanth Kumar

5 Questions 16 Answers 0 Followers

Questions related from Prasanth Kumar

How to find the coordinated motions of amino acid residues in ligand binding during molecular dynamics simulations?

Suppose a molecular dynamics (MD) simulations of a protein-ligand complex is performed (say 10 nano second). I want to identify two amino acid residues which undergoes coordinated motions to bind...

06 June 2019 5,728 4 View

Whether Caspase 3 is expressed in all mammalian cells?

Our computational work identified two natural compounds to be probable inhibitors of caspase-3. What are the types of cells that can be used for this experiment which involve apoptosis-induced...

02 February 2016 1,264 3 View

Pharmacophore Modeling : Validation : Specificity or Sensitivity? Which one will you prefer for further study?

My pharmacophore modeling experiment in Accelrys Discovery Studio constitute 36 actives and 43 inactives as validation set towards one pharmacophore hypothesis (2 HBA, 1HBD and 1 hydrophobe). I...

01 January 2016 7,870 5 View

What is the minimum number of chemical compounds required to develop QSAR models?

Please restrict your answers to no. of compounds with respect to congeneric series and not diverse dataset.

06 June 2014 7,747 3 View

What should be the value of minima and maxima for a small molecule electrostatic potential surface rendering?

I know that there is a non-existence of local maxima for such calculations. The electrostatic potential map was developed based on atom properties (not via continuum electrostatics). You may also...

07 July 2013 1,004 1 View