Chemistry: Molecular Modelling, Artificial Intelligence, and Machine Learning — DU B.Sc (hons) Chemistry Previous Year Question Papers

(b) Enlist the steps involved in the linear regression analysis. (c) Describe the term Chemical space. How can you access to chemical databases? (5x3) Artificial Intelligence and Machine Learning 4. Answer four questions in all. 1. Write short notes on any three of the following. (i) Molecular mechanics (ii) Ab Initio Methods (iii) Saddle point (iv) Binding energy 2. (a) How many dimensions are needed to depict the potential energy diagram of the following molecules: H20, C02, CH4? (b) List any three molecular mechanics force fields and discuss their applications. (c) What do you understand by energy minimization? Explain steepest descent method for locating minima. (5 x 3) 3. (a) Give an expression for a `molecular mechanics' potential energy function. Very briefly, explain each term. (b) The potential energy surface of HOF is a hypersurface. Comment. (c) Discuss the application of Schr6dinger equation to tools of computational chemistry. (5x3) 4. (a)Discuss briefly how Artificial Intelligence can be used in the field of Chemistry. (b) Explain various steps that are involved in Drug (c) What is dimensionality reduction? Explain any two methods of dimensiona|ity reduction. (5x3) 5. (a) Explain physiochemical parameters of QSAR method with suitable examples. (b) What is genetic algorithm? Explain various types of genetic algorithm. (c) What are SMILES codes in computational chemistry? Explain any two examples. (5x3) 6. (a) Differentiate between Traditional and Algorithm search.