Anu Manhas

4 Questions 132 Answers 0 Followers

Questions related from Anu Manhas

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...

01 January 2017 3,874 10 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...

10 October 2016 7,417 7 View

Program gmx, VERSION 5.0.7, Problem in generation of tpr file ???

I am performing Molecular Dynamic simulations of protein-ligand complex by following steps shown in "GROMACS Tutorials by Justin A. Lemkul, Ph.D." While moving on to step 4, it shows file...

09 September 2016 8,614 4 View

Can anyone suggest me regarding the package and force field that should be applied on the cadmium-containing metalloprotein?

I want to perform Molecular dynamic simulations of metalloprotein containing cadmium ion. To treat metal ions, there are different force field available, how can we decide which force field is...

08 August 2016 4,073 3 View