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Q1 -Why are derivatives important in the context of the energy surface? A) They determine the exact position of energy minima and maxima. B) They provide details about the shape of the energy surface. C) They calculate the total energy of the system. D) They help in predicting the chemical reaction...

Q1 -Why are derivatives important in the context of the energy surface? A) They determine the exact position of energy minima and maxima. B) They provide details about the shape of the energy surface. C) They calculate the total energy of the system. D) They help in predicting the chemical reaction rates. Answer: B) They provide details about the shape of the energy surface. Q2- Which of the following is true about non-derivative methods in energy minimization? A) Non-derivative methods rely on the gradient of the energy function to find the direction of steepest descent, similar to gradient-based methods. B) Non-derivative methods are typically more efficient than gradient-based methods in systems where the energy surface is smooth and differentiable. C) These methods do not require derivative information and are useful for optimizing energy surfaces that are noisy, complex, or discontinuous. D) Non-derivative methods are guaranteed to find the global minimum in every case, regardless of the energy surface. Answer: C) These methods do not require derivative information and are useful for optimizing energy surfaces that are noisy, complex, or discontinuous. Q3- Which of the following is a key characteristic of non-derivative methods in energy minimization? A) They require the calculation of energy gradients to guide the optimization. B) They use random sampling or heuristic approaches and do not need gradient information. C) They are faster than all gradient-based methods for every system. D) They always guarantee finding the global minimum. Answer: B) They use random sampling or heuristic approaches and do not need gradient information. Q4- What does global minima signifies in non-dervative method of energy minimization? A) It helps to find the least stable structure focusing on high energy state of the molecule B) It signifies to give highest energy conformation with high stability of molecule. C)It signifies to get the least stable structure which helps to identify effective binding site. D) It signfies to give most stable structure which help to identify effective binding site. Answer: D) It signfies to give most stable structure which help to identify effective binding site. Q5)- Which of the following is true about simplex non-derivative method? A)This method changes one variable at a time to find the stable structure of molecule. B) It doesn’t have specific direction for prediction of lowest energy point in molecule with need of gradient information. C)It doesn’t have specific direction for prediction of lowest energy point in molecule. D) It has a specific direction for prediction of lowest energy point in molecule with need of gradient information. Answer: B) It doesn’t have specific direction for prediction of lowest energy point in molecule with need of gradient information. Q6) Which Non derivative method is described by this statement, “Most common non-derivative approaches, where the method starts with a geometrical shape with n+1 points in an n-dimensional space and iteratively refines this shape to locate minima.” a) Sequential univariate method b) Simplex method c) Powells method d) Pattern search Answer- B) simplex method Q7) Fill in the blank ______________ are generally slower and less precise than ___________ in reaching a minimum, but they are more robust to initial conditions and function smoothness issues, making them valuable for rough energy landscapes. a) Derivative methods , Non derivative methods b) Non derivative methods , gradient-based c) First order derivative methods, Newton raphson method d) Gradient based, non derivative methods Answer- B) Non derivative methods , gradient based Q8) Which of the following statements is true about systematic search methods in energy minimization? A. They rely on the calculation of energy gradients to guide the search. B. They exhaustively explore the conformational space without using derivatives. C. They are highly efficient for large molecular systems with many degrees of freedom. D. They are always faster than gradient-based methods in finding a minimum. B. They exhaustively explore the conformational space without using derivatives. Q9) Which of the following is a characteristic of systematic methods in energy minimization? A. They explore the conformational space exhaustively. B. They calculate gradients to determine the direction of energy minimization. C. They rely on random sampling of conformations. D. They use quantum mechanical approaches for energy calculations. Answer: A. They explore the conformational space exhaustively. Q 10) Which non-derivative method is commonly used in energy minimization? A. Steepest Descent B. Newton-Raphson C. Monte Carlo Simulation D. Conjugate Gradient Answer: C. Monte Carlo Simulation