QUESTION 1 CONTINUED... (8 marks) d) The TIP3P water model is widely used in classical molecular dynamics simulations involving water as a solvent. Given the following equation (and data below), calculate the dipole moment of this TIP3P water molecule (conversion factor: 1D=0.208194 e A ). =iNatomqiri (7 marks) a) Sketch the molecule corresponding the following SMILES string: c1(C(C)C) ccc(F)cc1. (5 marks) b) The form of the torsional potential used in classical molecular dynamics simulations is: V()=2Vn[1+cos(n] Define each of the terms in the above equation and determine their numerical values from the graph below. (10 marks) c) A QSAR model for the activity of a number of related compounds is given below. where y=1t1+2t2t1=w1,1x1+w1,2x2t2=w2,1x1+w2,2x2 Given the following data (see next page), determine the molecular property (or properties) that are most important to the activity of this group of molecules. Explain your answer. QUESTION 1 CONTINUED... (8 marks) d) The TIP3P water model is widely used in classical molecular dynamics simulations involving water as a solvent. Given the following equation (and data below), calculate the dipole moment of this TIP3P water molecule (conversion factor: 1D=0.208194 e A ). =iNatomqiri (7 marks) a) Sketch the molecule corresponding the following SMILES string: c1(C(C)C) ccc(F)cc1. (5 marks) b) The form of the torsional potential used in classical molecular dynamics simulations is: V()=2Vn[1+cos(n] Define each of the terms in the above equation and determine their numerical values from the graph below. (10 marks) c) A QSAR model for the activity of a number of related compounds is given below. where y=1t1+2t2t1=w1,1x1+w1,2x2t2=w2,1x1+w2,2x2 Given the following data (see next page), determine the molecular property (or properties) that are most important to the activity of this group of molecules. Explain your