Docking: Superimpose the three-dimensional structure of a potential drug(ligand)on its possible 26. (a) Quantum mechanical approach is based on the real ization that electrons and all material particles exhibit wave-like properties. This allows the well defined, parameter free, mathematics of wave motions to be applied to electrons, atomic and molecular structure (b)A: The basis of these calculation is the Schrodinger wave equation, which in its simplest form may be stated as y= Ey Where p is a mathematical function known as the state function or time-dependent wave function that defines the state(nature and properties) of a system. In molecular modeling terms e t presents the total potential and kinetic energy of all the particles(neclei and electrons) in the structure and H is the Hamiltonium operator acting on the wave function +. Operators are mathetical methods of converting one function into another function in order to find a solution or olutions to the original function. For example, differentiation is an operator that transforms an equation representing a function into its first derivatives 27. The pharmacophore of a biologically active ligand is the three-dimensional geometric positions of the groups(pharmacophoric centers)of the ligand that form a unique pattern recognizable by the receptor 28. Flexible molecules are better able to adjust to the bindings site. Compound B, as the ethane residue joining the benzene rings can form different conformers. The ethane residue joining the benzene rings has a ridged structureDocking: Superimpose the three-dimensional structure of a potential drug (ligand) on its possible target site. 26. （a）Quantum mechanical approach is based on the realization that electrons and all material particles exhibit wave-like properties. This allows the well defined, parameter free, mathematics of wave motions to be applied to electrons, atomic and molecular structure. （b）A: The basis of these calculation is the Schrodinger wave equation, which in its simplest form may be stated as: H = E Where ψis a mathematical function known as the state function or time-dependent wave function that defines the state (nature and properties) of a system. In molecular modeling terms Eψ represents the total potential and kinetic energy of all the particles (neclei and electrons) in the structure and H is the Hamiltonium operator acting on the wave function ψ. Operators are mathetical methods of converting one function into another function in order to find a solution or solutions to the original function. For example, differentiation is an operator that transforms an equation representing a function into its first derivatives. 27. The pharmacophore of a biologically active ligand is the three-dimensional geometric positions of the groups (pharmacophoric centers) of the ligand that form a unique pattern recognizable by the receptor. 28. Flexible molecules are better able to adjust to the bindings site. Compound B, as the ethane residue joining the benzene rings can form different conformers. The ethane residue joining the benzene rings has a ridged structure