Elastic properties of a single lamella of montmorillonite by molecular dynamics simulation

Article Abstract:

In a detailed study conducted the structure and elastic behavior of a single isolated sheet of MMT by molecular dynamics simulation is presented. It shows how the results rationalize the connection between atomistic deformation and continuum models and substantiate in particular the use of the continuum mechanics of thin plates for single clay sheets of MMT.

Montmorillonite

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Molecular dynamics study on class A beta-lactamase: hydrogen bond network among the functional groups of penicillin G and side chains of the conserved residues in the active site

Article Abstract:

Molecular dynamics simulation was performed on the structure of acyl enzyme intermediate (AEI), which revealed the hydrogen bond network. It is seen that the no-cutoff (NCO) method is the best method, which properly reproduces the atomic fluctuation derived from the experimental data.

Pharmaceutical Preparation Manufacturing, Pharmaceutical preparations, Enzyme Inhibitors, Analysis, Hydrogen bonding, Hydrogen bonds, Properties

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