A novel method for biomolecular interactions analysis
- Drug design
- Molecular simulations
- Chirality determination of a given molecule or a molecular structure
- Better understanding of chiral selectivity in biological systems
- Enhanced prediction accuracy for various processes and material interactions
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Interactions between molecules are the key for many bio-related processes. The ability to characterize these interactions plays a big role in drug development, computer implemented molecular simulations, and research related to biological processes in general. Most of the molecules that participate in biological processes are chiral. Despite the major role of chirality in molecular interactions, especially in various biological and chemical processes, the enantioselectivity of the interaction is not addressed in a proper manner in most of the current calculations. Recently, it was realized that in chiral molecules charge redistribution, which occurs in any biorecognition event, is accompanied by spin polarization, an effect that is not included in the current methods for calculating molecular interactions. Spin polarization is the degree to which the spin, i.e., the intrinsic angular momentum of elementary particles such as electrons, is aligned with a given direction.
Chirality plays an important role in biology. Various techniques are known for simulating and predicting interactions between molecules. However, the current methods often miss the enantioselectivity of biological interactions and do not provide the correct binding energies. This shortcoming suggests that some essential features are not included in our current description of these interactions. There is thus a need for a modification of the current interaction models for better predictions of molecular interactions in various environments.
The technique is based on the relation between charge reorganization in a chiral molecule and spin polarization. Thus, charge polarization, occurring in molecular interactions, may both be used to determine the specific chirality of enantiomers of a given molecule and to improve the prediction of interactions between two chiral objects.