Download AKTU B-Tech 6th Sem 2015-2016 NBT 013 Molecular Modeling Drug Design Question Paper

Download AKTU (Dr. A.P.J. Abdul Kalam Technical University (AKTU), formerly Uttar Pradesh Technical University (UPTU) B-Tech 6th Semester (Sixth Semester) 2015-2016 NBT 013 Molecular Modeling Drug Design Question Paper

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B.TECH.
Theory Examination (Semester?VI) 2015-16
MOLECULAR MODELING & DRUG DESIGN
T ime : 3 Hours Max. Marks : I00
Section-A
Q1. Attempt all sections. All sections carry equal marks.
Write answer of each section in short. (10X2=20)
(a) Compare the drawbacks of mechanical models with
graphical models.
(b) Using examples of simple models introduce the term
Molecular dynamics.
(0) Note down the numerous applications to protein
folding.
(d) What are linear and non-linear modeled equations?
(1) P.T.O.
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Q0.
(6)
(f)
(g)
(h)
(i)
0')
Give some molecular orbital theories with suitable
examples.
Describe Ramchandran plot with diagram.
What is Molecular Modeling and molecular model-
ing by homology? What is it good for?
Incorporate additional features into 3-D
pharmacophore.
De?ne the following
(i) Free energy and salvation.
(ii) Combinational libraries.
Draw a simple setup of a MD Simulation model.
Section-B
Attempt any ?ve questions from this section.
(a)
(5x10=50)
(i) What are the Minimal Input for Molecular Mod-
eling process.
(ii) Methodology opted for accurate mass measure-
ment of small molecules (ab-initz?o method).
(2)
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(b)
(d)
(e)
(f)
(g)
(h)
Show the structure based design of templates for
Zeolite synthesis.
Give an overview of the different strategies used for
the search of new potential drugs.
(i) What are pharmacophores. Show' with the help
of diagram the antihistamine 3D pharmacophore.
(ii) Elucidate the steps involved in the optimization
and validation of protein models.
How Quantitative-structure Activity Relationships
(QSAR) relates numerical properties of the molecu-
lar structure to its activity.
Database ?searching is an attractive way to discover
new compounds.? Prove this statement With the struc-
ture-based De-novo ligand design.
Derive some postulates of quantum mechanics.
De?ne the following terms:-
(i) Molecular similarity and Similarity searching.
(ii) Molecular descriptors.
(3) P.T.O.
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Section-C
Attempt any two questions from this section. (2X15=30)
Q3.
Q4.
Q5.
(a) What does Molecular docking mean and also score
functions for molecular docking.
(b) Applications of 3-d based searching and docking.
Questions in this segment are related to QSAR, therefore
answer as per following:-
(a) How selecting of compounds for QSAR Analysis is
done?
(b) Derive the QSAR equation.
(0) Interpreting a QSAR equation.
((1) Jack kni?ng process involved
Keeping in mind the mechanisms of molecular modeling show
the number of force ?eld involved in the process of modeling
with use of its various parameters for force ?eld calculations.
(4)
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