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Posted By: Sriram Member Level: Diamond Posted Date: 13 Jun 2008
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2006 Andhra Pradesh State Jawaharlal Nehru Technological University B.Tech MOLECULAR MODELLING AND DRUG DESIGN Set No. 2 Question paper
Code No: RR412312 Set No. 2
IV B.Tech I Semester Regular Examinations, November 2006
MOLECULAR MODELLING AND DRUG DESIGN
(Bio-Technology)
Time: 3 hours Max Marks: 80
Answer any FIVE Questions
All Questions carry equal marks
? ? ? ? ?
1. Describe briefly the importance of electrostatic interactions in modeling a molecule.
[16]
2. Explain the following :
(a) Lennard - Jones 12-6 potential
(b) Buckingham potential
(c) Lorentz-Berthelot mixing rules
(d) triple-dipole correction. [4+4+4+4]
3. Explain the following :
(a) time average
(b) ensemble average
(c) hard sphere model
(d) continuous model or flexible sphere model. [4+4+4+4]
4. What is a block method in a molecular simulation program? Describe its use and
importance in improving the molecular simulation programme. [4+12]
5. (a) Explain the factors that determine the choice among different integration
methods used in molecular dynamics simulation of molecules with continu-
ous potentials. [6+2]
(b) What is the order of an integration method? Describe its use in molecular
dynamics simulation. [8]
6. What is constraint dynamics? How is it used in molecular dynamics simulations?
[6+10]
7. Derive an expression for canonical partition function of a real gas. [16]
8. Describe the Monte Carlo simulation of rigid molecules. [16]
? ? ? ? ?
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