Hello,
I am working on molecular dynamics to find out the interaction energies between the drug molecule and alloy. My process involves following steps
I am at the basic level of using this software that is the reason I am unable to make a script on my own. However, I would like to explore its different application which can be useful in pharmaceutical industry, especially in solid dosage forms development and manufacturing.
Thank You.
Kaushalendra Chaturvedi
I am working on molecular dynamics to find out the interaction energies between the drug molecule and alloy. My process involves following steps
- Making of alloy (Thanks to Dr. DeJoannis) and then the alloy crystal was cleaved along the required face of the crystal to a depth of one-unit cell, and the surface was expanded to 6*6 cells in two dimensions and converted into an integral superlattice.
- Then energy minimized drug molecule is properly positioned above the alloy superlattice with its closest atom(s) approximately 2 A ° away from the surface, it was rotated about the x, y, and z-axes to generate eight different initial orientations without changing its minimized molecular geometry.
- Then molecular dynamics was carried out for each initial orientation at 300 K and constant volume with a time length of 1 ps.
I am at the basic level of using this software that is the reason I am unable to make a script on my own. However, I would like to explore its different application which can be useful in pharmaceutical industry, especially in solid dosage forms development and manufacturing.
Thank You.
Kaushalendra Chaturvedi