Dr. Biswajit Ganguly

Designation: Principal Scientist
Phone No:
Phone Ext. No: 6770
E-Mail: ganguly[at]csmcri.res.in

Research Activities

Our current research interests are: Designing new and novel Super Organic bases; Morphology of Ionic Solids; Novel sensors for anions, cations and neutral molecules; Ligand binding studies with DNA; Acetylcholinessterase (AChE): Conformations, Dynamics, Hydrolysis and the Therapeutic Pharmacophores; Structural-Activity relationships in Organic and Inorganic systems. Designing Pores and Channels by assembly of cyclic peptides. We do collaborate with experimental chemists to design and synthesize the molecules/systems of immediate interest.


Computational Chemistry/Molecular modeling: Ab initio, Molecular Mechanics, DFT, Monte-Carlo simulations, QM/MM methods--used to derive answers for problems in Organic, Inorganic and Biomoleular systems

Personal Web PageProjects in Progress

1. Design, Synthesis, and DNA Interaction Studies With Novel Photosensitizer Molecules as Efficient Photodynamic Therapeutic Reagents (Funded by DBT)

2.Understanding the Reactivation of Organophosphate Inhibited Acetylcholinesterase (AChE) with Nucleophiles and Examining Competing Aging Processes (Funded by DST)

                              List of Publications (since 2004)

(52) What is the minimum number of water molecules required to dissolve a potassium chloride molecule?

A. Sen and B. Ganguly,  J. Comput. Chem. (Accepted).

(51) A density functional study towards substituent effects on anion sensing with urea receptors

 A. Ghosh, D. A. Jose, A. Das and B. Ganguly, J. Mol. Model. 2010, DOI 10.1007/s00894-010-0663-2 (on web).

(50) Sensitization of nanocrystalline TiO2 anchored with pendant catechol functionality using a new tetracyanato Ruthenium(II) polypyridyl complex

 P. Kar, S. Verma, A. Sen, A. Das, B. Ganguly, and H. N. Ghosh, Inorg. Chem. 2010, 49, 4167–4174.

 (49) Electrostatic origin towards the reversal of π-facial selectivity of 5,6-     cis,exo-disubstituted bicyclic[2.2.2]oct-2-enes with m-chloroperbenzoic acid and diazomethane: A computational study

 A. Sen and B. Ganguly, Tetrahedron Letters 51 (2010) 143–146

 (48) Making full use of the oxidizing equivalents in bromate in the selective oxidation of thiols, sulfides, and benzylic/secondary alcohols into disulfides, sulfoxides, and aldehydes/ketones

G. Joshi, S. Bhadra, S. Ghosh, M. K. Agrawal, B. Ganguly, S. Adimurthy, P. K. Ghosh, and B. C. Ranu, Ind. Eng. Chem. Res. 2010, 49, 1236–1241

(47) First principle study towards the influence of Cd2+ on the morphology of sodium chloride

A. Singh, A. Sen and B. Ganguly, J.  Mol. Graph. Model 2010, 28, 413-419

(46) An experimental and theoretical study on the remarkable influence of protecting groups on the selectivity of addition of amines to vinyl sulfone-modified hex-2-enopyranosides

R. Bhattacharya, M. K. Kesharwani, C. Manna, B. Ganguly, C. G. Suresh and T. Pathak, ­J. Org. Chem. 2010, 75, 303-314.

(45) Remarkable effect of hydroxylamine anion towards the solvolysis of sarin: A DFT study

Md A. S. Khan, M. K. Kesharwani, T. Bandyopadhyay andB. Ganguly, J. Mol. Struct. (THEOCHEM) 2010, 944, 132–136.

(44) Differential binding of bispyridinium oxime drugs with acetylcholinesterase

M. K. Kesharwani, B. Ganguly, A. Das and T. Bandyopadhyay, Acta Pharmacologica Sinica 2010, 31, 313–328.

(43) Solvolysis process of organophosphorus compound P-[2-(dimethylamino)ethyl]-N,N-dimethylphosphonamidic fluoride with Simple and a-nucleophiles: A DFT study

M. K. Kesharwani, Md A. S. Khan, T. Bandyopadhyay andB. Ganguly, Theor. Chem. Acc. 2010, DOI 10.1007/s00214-009-0701-2

(42) Anion recognition through hydrogen bonding by adamantane-dipyrromethane receptors

M. Alešković, N. Basarić, K. Mlinarić-Majerski, K. Molčanov, B. Kojić-Prodić, M. K. Kesharwani and B. Ganguly, Tetrahedron 2010, 66, 1689–1698.

(41) Probing the influence of pH dependent citric acid towards the morphology of rock salt: A computational study

Md A. S. Khan, A. Sen and B. Ganguly, Cryst. Eng. Comm. 2009, 11, 2660-2667.

(40) Solvolysis of chemical warfare agent VX is more efficient with hydroxylamine anion: A computational study

Md A. S. Khan, M. K. Kesharwani, T. Bandyopadhyay and B. Ganguly, J. Mol. Graph. Model. 2009, 28, 177-182.

 (39) Influence of urea N–H acidity on receptor–anionic and neutral analyte binding in a Ruthenium(II)–polypyridyl-based colorimetric sensor

 A. Ghosh, S. Verma, B. Ganguly, H. N. Ghosh, and A. Das, Eur. J. Inorg. Chem. 2009, 2496-2507.

 (38) Solvent effects on the stereoselectivity of reaction of methyl acrylate, methyl methacrylate and methyl trans-crotonate with cyclopentadiene: A computational study

 M. K. Kesharwani and B. Ganguly, Croat. Chim. Acta 2009, 82, 291-298. (invited article)

 (37) DFT studies on a new class of cage functionalized organic superbases

A. Singh and B. Ganguly, New J. Chem. 2009, 33, 583-587.

 (36) Comparative study of the vicinal functionalisation of olefins with 2:1 bromide/bromate and iodide/iodate reagents

M. K. Agrawal, S. Adimurthy, B. Ganguly and P. K. Ghosh, Tetrahedron 2009, 65, 2791-2797.

(35) Morphology of potassium chloride in aqueous and in formamide solution - An experimental and computational investigation

A. Singh, T. Selvamani, I. Mukopadhyay and B. Ganguly, Can. J. Chem. 2009, 87, 514-522.

(34) Influence of formamide on the crystal habit of LiF, NaCl, and KI: A DFT and aqueous solvent model study

A. Singh, M. K. Kesharwani and B. Ganguly, Cryst. Growth Des. 2009, 9, 77-81.            

(33) Synthetic and theoretical investigations on the construction of oxanorbornenes by a michael addition and intramolecular Diels-Alder furan reaction

M. Dadwal, M. K. Kesharwani, V. Danayak, B. Ganguly*, S. M. Mobin, R. Muruganantham and I. N. N. Namboothiri, Eur. J. Org. Chem. 2008, 6106-6118.

(32) Studies on the separation performances of chlorophenol compounds from water by thin film composite membranes

Yogesh, K.M. Popat, B. Ganguly, H. Brahmbhatt and A. Bhattacharya, Macromol. Res. 2008, 16, 590-595.

 (31) Pentachlorophenol removal from water using surfactant-enhanced filtration through low-pressure thin film composite membranes.

Y. Kumar, K.M. Popat, H. Brahmbhatt, B. Ganguly and A. Bhattacharya, J. Hazard. Mater. 2008, 154, 426-431.

(30) DFT study of urea interaction with potassium chloride surfaces

A. Singh and B. Ganguly, Mol. Simulation 2008, 34, 973-979..

(29)  Strategic design of small and versatile bicyclic organic superbases: A density functional study

A. Singh and B. Ganguly, New J. Chem. 2008, 32, 210–213

(28) Conformational analysis of 2-(1-adamantyl)-3-hydroxybutyric acid by 1H NMR spectroscopy and computational studies

B. Ganguly, A. Singh, N. Basarić, M. Matković, and K. M. Majerski, J. Mol. Struct. 2008,888, 238-243.   

(27) Studies of performances by the interchanging of the sequence of the photomodified layer in the thin film composite (TFC) membrane

Yogesh, S. Gupta,  S. Javiya,  P. Paul,  S. Basu,  K. Singh,  B. Ganguly and  A. Bhattacharya, J. Appl. Polym. Sci., 2008, 108, 2611-2616.

 (26) X-ray crystallographic investigations of an azacryptand and its Bis-protonated salt: Interactions of acyclic water trimer and C-H…π Interactions in T-shaped benzene dimer 

P. S. Lakshminarayanan, D. K. Kumar, I. Ravikumar, B. Ganguly, and P. Ghosh, Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry, 2008, 38, 2–11,

 (25) Probing the influence of solvent effects on the conformational behavior of 1,3-Diazacyclohexane systems

A. Singh and B. Ganguly, J. Phys. Chem., A  2007, 111,  9884-9889..

 (24) Rational design and first-principles studies toward the remote substituent effects on a novel tetracyclic proton sponge

A. Singh and B. Ganguly, J. Phys. Chem. A  2007, 111, 6468-6471.  

 (23) A computational study of urea and its homologue glycinamide; Conformations, rotational barriers, and relative interactions with sodium chloride

A. Singh, S. Chakraborty and B. Ganguly Langmuir, 2007, 23, 5406-5411

 (22) Phenol and catechol-based Ruthenium(II)-polypyridyl complexes as colorimetric sensors for fluoride ions

D. A. Jose, P. Kar, D. Koley, B. Ganguly, W. Thiel, H. N. Ghosh and A.  Das, Inorg. Chem. 2007, 46, 5576-5584.

 (21) Rugby-ball-shaped sulfate–water–sulfate adduct encapsulated in a neutral molecular receptor capsule

D. A. Jose, D. K. Kumar, B. Ganguly, and A. Das, Inorg.Chem. 2007, 46, 5817-5819

 (20) Urea-based Ruthenium(II)-Polypyridyl complex as an optical sensor for anions: Synthesis, characterization, and binding studies

A. Ghosh, B. Ganguly, and A. Das, Inorg. Chem., 2007, 46, 9912-9918.

 (19) Intra-annular cyclophane diamines as proton sponges: A computational study

B. Ganguly, D. Koley and W. Thiel, Tetrahedron 2007, 63, 7970-7976.

 (18) Role of positional isomers on receptor–anion binding and evidence for resonance energy transfer

D. A. Jose, D. K. Kumar, P. Kar, S. Verma, A. Ghosh, B. Ganguly, H. N. Ghosh and A. Das, Tetrahedron 2007, 63, 12007-12014.

(17) DFT studies toward the design and discovery of a versatile cage functionalized proton sponge

A. Singh and B. GangulyEur. J. Org. Chem., 2007, 420-422.

 (16) Preferential binding of the magnesium ion by anthraquinone based chromogenic receptors

P. Kar, M. Suresh, D. K. Kumar, D. A. Jose,  B. Ganguly and A. Das, Polyhedron, 2007, 26, 1317-1322.

(15) A density functional study towards the preferential binding of anions to urea and thiourea

D. A. Jose, A. Singh, A. Das and B. Ganguly, Tetrahedron Lett. 2007, 48, 3695-3698.

 (14) An experimental and computational analysis on the differential role of the   positional isomers of symmetric bis-2- (pyridyl)-1H-benzimidazoles as DNA binding agents 

P. Chaudhuri, B. Ganguly and S. Bhattacharya, J. Org. Chem., 2007, 72, 1912-1923.

 (13) Conformational analysis and the binding sites of nitrilotriacetamide: A computational study

A. Singh, S. Chakraborty and B. Ganguly, Int. J. Quantum Chem., 2007, 107, 1430-1436.

 (12) Performance study of thin film composite polyamide membranes in remediation of nitro-phenols from water

K. Yogesh, K. M. Popat, H. R. Brahmbhatt, B. Ganguly and A. Bhattacharya, J. Appl. Membrane Science & Technology, 2006, 4, 23-30.

 (11) C2-chiral substituted cis-1,3,5,7-tetraazadecalin as proton sponges: A computational study

A. Singh, S. Chakraborty and B. Ganguly, Eur. J. Org. Chem. 2006, 4938-4942

 (10) Urea and thiourea based efficient colorimetric sensors for oxyanions

D. A. Jose, D. K. Kumar, B. Ganguly and A. Das, Tetrahedron Lett. 2005, 46, 5343-5346.

(9)   Towards understanding of the selective precipitation of alkali metal cations in presence of dipicrylamine anion

Suresh E, P. Agnihotri, B. Ganguly, P. Bhatt, P. S. Subramanian, P. Paul and P. K. Ghosh,  E. J. Inorg. Chem.,  2005, 2198-2205 .

 (8)   Study of the competitive binding of mixed alkali and alkaline earth metal ions with dibenzo-30- Crown-10

P. Agnihotri, Suresh E., B. Ganguly, P. Paul and P. K. Ghosh,  Polyhedron,2005, 24, 1023-1032

(7)   Synthesis, characterization, physicochemical and photophysical studies of some redox switchable NIR dye derived from a ruthenium-dioxolene-porphyrin system

D. A. Jose, A. D. Shukla, D. K. kumar, B. Ganguly, A. Das, G. Ramakrishna, D. K. Palit and H. N., Ghosh, Inorg. Chem., 2005, 44, 2414-2425. .

 (6)   Efficient and simple colorimetric fluoride ion sensor based on receptors having urea and thiourea binding sites

D. A. Jose, D. K. Kumar, B. Ganguly and A. Das, ISRAPS Bulletin. 2005, 5.

(5) Computational study on hydroxybenzotriazoles as reagents for ester hydrolysis

V. P. Kumar, B. Ganguly and S. Bhattacharya,  J. Org. Chem.,2004, 69, 8634-8642 .

 (4)   Efficient and simple colorimetric fluoride ion sensor based on receptors having urea and thiourea binding sites 

D. A. Jose, D. K. Kumar, B. Ganguly and A. Das Org. Lett., 2004, 6, 3445-3448..

(3) Structure-property correlation of a new family of organogelators based on organic salts and their selective gelation of oil from oil/water mixtures

D. R. Trivedi, A. Ballabh, P. Dastidar and B. Ganguly, Chem. Eur, J, 2004, 10, 5311-5322.

(2) A semi-empirical and density functional study on the origin of regioselective epoxy ring opening of 2',3'-lyxoanhydrothymidine

B. Ganguly,   J. Mol. Struct. (THEOCHEM), 2004, 673, 127-132..

(1) Selectivities in the 1,3-dipolar cycloaddition of nitrile oxides to dicyclopentadiene and its derivatives

 I. N.N. Namboothiri, N. Rastogi,  B. Ganguly, S. M. Mobin and M. Cojocaru, Tetrahedron  2004, 60, 1453-1462.


Project Completed

1)  Theoretical Investigations of Adsorption Additives onto the Crystal Surface of Sodium Chloride and on other alkali halides (Funded by DST)

2)  Pores and Channels by Assembly of Cyclic Peptides: Design, Molecular Modeling and Synthesis (Funded by DST/ Ministry of Education Zagreb, Croatia)

3) Acetylcholinesterase (AChE) Inhibitors: the Neurotoxic Phosphotriesterase Substrates and Related Nerve Reagents- Conformation, Dynamics, Hydrolysis and the Therapeutic Pharmacophores. (Funded by DAE-BRNS)