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Parameters used for calculation of interaction energy between P. putida and quartz sand surface.
In this work, we use Langevin dynamics and Monte Carlo simulation methods for calculation of interaction systems.
Theoretical studies carried out for the calculation of interaction energy of CDT with Hg2+ and Cd2+ supported the experimental findings.
In this work, we develop a mean-density model of ionic surfactants to simplify the calculation of interaction forces between CNTs stabilized by ionic surfactants.
A C++code is developed to do the different stages of the calculations from mesh generation to the calculation of interaction integrals.
In order to identify potential drug targets we perform computer simulations with DNA-binding site of hTopoI and hTopoII and quantum chemical calculation of interaction and binding energies in complexes of the five most active compounds with guanine.
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They will, however, not have valid coordinates and are thus ignored during the calculation of interactions.
Likewise, BioCPI, BioDPI, and BioCDI are corresponding to the calculation of chemical protein interaction, DNA/RNA protein interaction, and chemical DNA/RNA interaction, respectively.
BioCCI, BioPPI, and BioDDI are corresponding to the calculation of chemical chemical interaction, protein protein interaction, and DNA/RNA-DNA/RNA interaction, respectively.
The descriptor calculation of chemical chemical interaction, protein protein interaction, and DNA/RNA-DNA/RNA interaction is similar to each other in BioCCI, BioPPI and BioDDI (see Additional file 4).
These observations are not consistent with interpretations based on Derjaguin Landau Verwey Overbeek (DLVO) calculations of interaction energies.
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