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DNA molecule is placed on one set of these electrical Au-contacts.
We then designed an efficient algorithm to calculate the allowed fraction, f, when the protein molecule is placed inside a box of crowders.
The density-of-states distribution in conducting polymers reflects the energy disorder caused by electrostatic and steric interactions resulting from the different environment in which each molecule is placed.
At the end the molecule is placed at the position with the best score (i.e. position where the overlap with other structures is minimal) and the next molecule is processed.
In these experiments, molecular layers (MLs) of adsorbate with the thicknesses ranging from approximately one third to one fifth of the thickness of ML (corresponding to the dense packing of molecules, when one molecule is placed in every carbon ring) are studied.
These issues are crucial, considering that the thiolated molecule is placed precisely at the hotspot.
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The system was set up for the DFT analysis, where the organic molecule was placed on top of a 3.7 Å thick dielectric slab, with a metal back-gate and surrounded by a source and drain metal electrodes.
To calculate the V mol values, each molecule was placed in a 3-D box as illustrated in Figure 2. The length, width, and height of this box correspond to the maximum distances along the three axes defining the coordinate system of the van der Waals volume of the molecule.
A VS molecule was placed in the center of a simulation box with 549 randomly placed POPC lipids.
Because the slab system provides two independent surfaces, an incoming molecule was placed on both sides of the slab.
Initially, a water molecule was placed at this site however this water was surrounded by a large amount of positive difference electron density following refinement.
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