The hundreds of parameters of these models cannot be collectively obtained from first-principles quantum mechanics (QM)-based calculations.
Solvation interactions are modeled through either the explicit incorporation of water molecules or implicit models that average over their possible positions. Such models use force fields and energy functions that describe atomic interactions in biomolecules as the sum of terms representing non-covalent van der Waals, electrostatic and hydrogen bonding interactions along with covalent interactions between bonded atoms. Up until recently, computational structural biology-the prediction and design of biomolecular structures, dynamics and interactions-was based almost entirely on physically based models.
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