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molecular modelling and drug design question paper
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Reg. No.
COLT TT TT
Question Paper Code : 11136
.B/B.Tech, DEGREE EXAMINATION, NOVEMBER/DECEMBER 2012
Seventh Semester
Biotechnology
‘BY 2041 -- MOLECULAR MODELING AND DRUG DESIGN
(Regulation 2008)
Maximum : 100 marks
Answer ALL questions
PARTA— (102:
0 mari)
1 Give two laws of classical mechanics
2. What are the properties of equations of motion?
3. State Boltzmann Distribution Law and Boltamana equation,
4. What is meant by perturbation theory?
5. What is De Broglie's hypothesis,
6, What is its signiicance of Schrodinger equation?
1. What do you mean by 4 Dynamics?
8, Write the equation used for calculation of free energy
8. Name the utility programs available in Gaussian 98,
10. List out the syntax rules of Gaussian input 12,
13.
14
16.
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PART B— (6 16= 80 marks)
[Explain the Newton's laws of motion with the corresponding equation,
‘and ita significance in classical mechanics,
or
Discuss the possible applications of classical mechanies in molecular
modeling and drug design,
Give an account, of various statistical ensembles used to describe the
physical aystom. List its applications in molecular modeling.
or
Explain the principle and methods involved computer simulation of fuids
with special reference to Molecular Dynamics end Mote Carlo methods,
Discuss the theoretical fundamentals and methods involved in the
‘quantum mechanical csleulations with special reference to drug design
and discovery.
or
Derive and deduce time Schrodinger's time independent equation. List
‘and explain the applications of Quantum Nechanical Calculations to
‘Medicinal Chemistry and Drug Design.
Explain the various alternate QSAR methods of drug design with special
zoference to Principal Component Analysis,
or
Discuss about the applications of molecular dynamics simulations in drug
design with special reference to AMBER and GROMOS.
Give an account of built-in basic seta weed in Gaussian 98 along with the
corresponding range of applicability.
or
Describe the utility of Gaussian 98 with a model chemiststrix along with
its applications in drug design and discovery,
a 2 11136
