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A Short Note on: Computer-Aided Molecular Design

Zeanut Akoijam

Abstract


Computational techniques are gaining large popularity owing to their power that combines chemical and biological space to streamline different areas of research and development. Computer-aided molecular design helps in identifying, characterizing small and large molecules and also helps to modify them for required purpose.

Keywords: computer-aided molecular design, molecular graphics, molecular mechanics,
quantum mechanics

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References


I.M. Kapetanovic. Computer-aided

drug discovery and development

(CADDD): in silico-chemicobiological

approach. Chem Biol

Interact. 2008; 171(2): 165–76p.

https://www.ccdc.cam.ac.uk/solutio

ns/csd-system/components/csd/.

F. H. Allen, S. Bellard, M.D. Brice,

B.A. Cartwright, A. Doubleday, H.

Higgs, T. Hummelink, B.G.

Hummekink-Peters, O. Kennard,

W.D.S. Motherwell, J.R. Rodgers,

D.G. Watson, Acta Cryst. 1979;

: 2331p.

E.E. Abola, F.C. Bernstein, S.H.

Bryant, T.F. Koetzle, J. Weng, In:

Crystallographic Databases:

Information Content, Software

Systems, Scientific Applications.

F.H. Allen, G. Bergerhoff, R.

Sievess, eds. Cambridge, England:

Data Commission of the

International Union of

Crystallography; 1987.

INSIGHT II, Biosym Technologies,

quai Léon Blum, 92150

Suresnes, France.

QUANTA, Molecular Simulations

Inc. 200 Fifth Avenue, Waltham,

MA 02154, USA.

SYBYL, Tripos Associates, St.

Louis, Missouri, USA.

M. J. Ramos. Computer-aided

molecular design: techniques and

capabilities, Rey Port Quím. 1994;

Paskin, A. Rahman, Phys. Rev. Lett.

; 16: 300p.

N.L. Allinger, J Am Chem Soc.

; 99: 8127p.

U. Burkert, N.L. Allinger,

Molecular Mechanics. American

Chemical Society, Washington D.C.

L.G. Dunfield, A.W. Burgess, H.A.

J. Scheraga, Phys Chem. 1978; 82:

p.

B.R. Brooks, R.E. Bruccoleri, B.D.

Olafson, D.J. States, S.

Swaminathan, M. J. Karplus,

Comput. Chem. 1983; 4: 187p.

G. Nemethy, M.S. Pottle, H.A.

Scheraga, J. Phys. Chem. 1983; 87:

p.

J. Hermans, H.J.C. Berendsen, van

W.F. Gunsteren, J.P.M. Postma,

Biopolymers. 1986; 23; 1513p.

S.J. Weiner, P.A. Kollman, D.T.

Nguyen, D.A. Case, J Comput.

Chem. 1986; 7: 230p.

S.N. Ha, A. Giammona, M. Field,

J.W. Brady, Carbohydr Res. 1988;

: 207p.


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