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Indeed, preparation of stable surface-confined molecular system is a challenging task.
This molecular system is the first functional model of the gene regulation of the chromatin.
Finally, the local charge and energy transfer of the molecular system is calculated, using DFT/AIM theories.
For the application of the annealing algorithm the molecular system is mapped in terms of problem states.
In this EC-based method, each conformation of the molecular system is described by a matrix (ECMC) with both electron structural parameters and interatomic distances as matrix elements.
The stimulus response representation of a molecular system is a necessary condition for an understanding of dynamic interactions among the components that make up a pathway.
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Each molecular system was then immersed in a cubic 60 Å × 60 Å × 60 Å water box with 100 mM NaCl.
Quantum mechanics predicts probabilities in matter (wave functions); however, the mathematical calculations necessary to describe the probability states for electrons in an atomic or molecular system were far too complex to be useful to scientists.
It is important to choose a level which is well matched with the molecular system being studied.
The resulting energy oscillations in the molecular system are reduced by velocity reversing of the outermost atoms.
The molecular system was described using internal coordinate variables.
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