The High Performance Computing facility at Bharathidasan University has been installed to provide software resources and services to solve computationally-intensive research problems.

The facility is designed to be utilized by the BDU student community for their research needs like Numerical Analysis, Molecular Modeling, Docking and Dynamic Simulations of Biological Macromolecular systems such as protein and DNA using the HPC Software Suite.

Quick Facts

Objectives

• To carry out and perform computationally intensive calculations, simulations and analyses with increased speed and accuracy than the normal computer systems
• To publish the research output in journals with high impact factor
• To enhance the quality of research work at the international level

Service Audience

Research Scholars | Faculty

Few Selected Research Papers (Published with Acknowledgement)

#	Publications
1	Molecular Dynamics Simulations of Novel Potential Inhibitors for Penicillin Binding Protein 2B of the Resistant 5204 Strain of Streptococcus pneumoniae Suvaiyarasan Suvaithenamudhan and Subbiah Parthasarathy* Current Computer-Aided Drug Design, 2017, 13, 000-000
2	Water Soluble Mono- and Binuclear Ru(η6-p-Cymene) Complexes Containing Indole Thiosemicarbazones: Synthesis, DFT Modeling, Biomolecular Interactions and In Vitro Anticancer Activity Through Apoptosis Haribabu Jebiti, Sabapathi Gopal, Muthu Tamizh M, Balachandran Chandrasekar, Bhuvanesh Nattamai, Venuvanalingam Ponnambalam, Karvembu Ramasamy. Organometallics, 2018, 37, 1242−1257.
3	Structure and Reactivity of Pd Complexes in Various Oxidation States in Identical Ligand Environments with Reference to C-C and C-Cl Coupling Reactions: Insights from DFT. Jagadeesan Rajangam, Sabapathi Gopal, Madhavan Jaccob, Venuvanalingam Ponnambalam. Inorg. Chem., 2018, 57, 6833−6846.
4	Evaluation of the Leaves Essential Oil from Artemisia vulgaris L. and their Larvicidal and Repellent Activity Against Dengue Fever Vector Aedes aegypti L. - An Experimental and Molecular Docking Investigation      Sundararajan Balasubramani, Gopal Sabapathi, AnilKumar Moola, Rajadurai Vijay Solomon, Ponnambalam Venuvanalingam, and Ranjitha Kumari Bollipo Diana. ACS omega, 2018, 3, 15657−15665.
5	Half-sandwich Ru(η6-p-cymene) Complexes Featuring Pyrazole Appended Ligands: Synthesis, DNA Binding and In Vitro Cytotoxicity Activity Yen-Chung Huang, Jebiti Haribabu1, Ching-Ming Chien, Gopal Sabapathi, Chon Kit Chou, Ramasamy Karvembu, Ponnambalam Venuvanalingam, Wei-Min Ching, Ming-Li Tsai,Sodio C. N. Hsu. J. Inorg. Biochem.,2019, 194, 74-84.
6	Effect of increasing methoxyphenyl substitution on pyrene pyrazoline enduring green light emitting materials. A. Karuppusamy, R. Arulkumar, P. Kannan, P. Venuvanalingam. J. Photochem. Photobiol. A Chem., 2019, 377, 247-259.
7	Resemblances of experiment and theory on aryl substituted luminogenic polypyrazolines. T. Vandana,  A. Karuppusamy,  R. Arulkumar,  P. Venuvanalingam*  and  P. Kannan* New J. Chem., 2019, 43, 9439-9452.
8	Effect on shifting of phenyl ring in pyrazoline pyrene luminophore and their photophysical and electrochemical investigation A. Karuppusamy, R. Arulkumar, P. Kannan* and P. Venuvanalingam* Opt. Mater., 2019, 94, 403-414.
9	Solid state light emitting polyaromatic luminogens containing pyrazoline chromophore A. Karuppusamya, R. Arulkumar, P. Kannana* and P. Venuvanalingam* J. Lumin., 2019, 214, 116547.
10	Long aliphatic amine coordinated Cobalt(III) Schiff base Complexes: Effect of primary and secondary ligand on bio-molecular interaction, anti-cancer and  anti-angiogenesis properties Yesaiyan Manojkumar, Subramanian Ambika, Rasu Arulkumar, Balakrishnan Gowdhami, Perumalsamy Balaji, Gobalsamy Vignesh, Sankaralingam Arunachalam*, Ponnambalam Venuvanalingam*, Ramaswamy Thirumurugan and Mohammad Abdulkader Akbarsha* New J. Chem., 2019, 43, 11391-11407.
11	In silico Studies on Potential Inhibitors of the Penicillin Binding Protein 2B (PBP2B) of the Resistant G54 and Intermediate-resistant Hungary 19A-6 and SP195 Strains of Streptococcus Pneumoniae Arumugam Ganeshkumar1, Suvaiyarasan Suvaithenamudhan2, Rajendran Rajaram1 Current Microbiology, 2020, https://doi.org/10.1007/s00284-020-02269-9
12	GenNBPSeq: Online Web Server to Generate Never Born Protein Sequences Using Toeplitz Matrix Approach with Structure Analysis Muthugobal Bagayalakshmi Karuna Nidhi1, Ramesh Ganapathy2, Parthasarathy Subbiah3, Suvaithenamudhan Suvaiyarasan4 and Muthuvel Prasath Karuppasamy3 Current Bioinformatics, 2022, 17, 565-577
13	Oxidative C–C/C–X coupling in organometallic nickel complexes: insights from DFT G Sabapathi, P Venuvanalingam* New J. Chem., 2022, 46, 14992-15005.
14	The role of anagostic interactions in the Pd− Superoxo formation in aerobic Pd catalysed C–C coupling reaction: What do DFT computations reveal? Arulkumar Rasu, M Sundararajan*, P Venuvanalingam* Comput. Theor. Chem. 2023,, 1228,, 114284.
15	In silico Studies on Potential Inhibitors of the Penicillin Binding Protein 2B (PBP2B) of the Resistant G54 and Intermediate-resistant Hungary 19A-6 and SP195 Strains of Streptococcus Pneumoniae Suvaiyarasan Suvaithenamudhan1 and Subbiah Parthasarathy2,* Letters in Drug Design & Discovery, 2023, 20, 863-880
16	Effect of coordination mode of thiosemicarbazone on the biological activities of its Ru(II)-benzene complexes: Biomolecular interactions and anticancer activity via ROS-mediated mitochondrial apoptosis J Haribabu, R Arulkumar, Dharmasivam Mahendiran, Kumaramangalam Jeyalakshmi, Srividya Swaminathan, Ponnambalam Venuvanalingam*, Nattamai Bhuvaneshi, Juan F. Santibanez, Ramasamy Karvembu* Inorganica Chim. Acta, 2024, 565, 121973.
17	Competitive Role of Aryldiazonium Cation and Aryldiazene Radical in PdIV Catalysed C-C Coupling Reactions: What do DFT Calculations Reveal? Gopal Sabapathia, Rajadurai Vijay Solomon and Ponnambalam Venuvanalingama Phys. Chem. Chem. Phys. 2024, 136, 75
18	Unveiling Coordination Modes of a 4-Chloro-2H-Chromene-Based Thiosemicarbazone with Ru(II) : Insights from DFT Computations Rasu Arulkumar, Jebiti Haribabu, Ramasamy Karvembu, and Ponnambalam Venuvanalingam* Phys. Chem. Chem. Phys., 2024 . (Under revision)
19	Selective C-C Cross Coupling Reactions by Group 10 Mononuclear Organometallic Complexes [(tBuN4)M(III) (PhF)X]+ (M= Ni,Pd,Pt & X=Cl, Br, Me) : A DFT Investigation on the Mechanism R. Jagadeesan, R. Arulkumar, G. Sabapathi, and P. Venuvanalingam Phys. Chem. Chem. Phys. 2024 (Under Revision)
20	Cobalt (III) Schiff base complexes: Effect of primary and secondary ligands on DNA, serum protein binding and biological properties Y. Manojkumar, S. Ambika, R. Arulkumar, A. Gowdhami, P. Venuvanalingam, R. Thirumurugan, and S. Arunachalam (Manuscript under preparation) .
21	Palladium-Catalyzed Facile Aerobic Oxidative Carbon-Carbon Coupling Reactions:A Computational Mechanistic Study Gopal Sabapathi, and Ponnambalam Venuvanalingam* (Manuscript under preparation) .
22	Computational Exploration of Trojan horse Intermediates: Aerobic Oxidation in Anagostic free PdII Complex with Tetradentate Pyridinophane Ligand Rasu Arulkumar, and Ponnambalam Venuvanalingam*. (Manuscript under preparation) .
23	Axial and Equatorial Group/Site Selectivity in PdIV to PdII Methyl Transfer: DFT Insights Rasu Arulkumar, and Ponnambalam Venuvanalingam*. (Manuscript under preparation) .
24	Exploring Axial Donor Effects in Tetradentate Pyridinophane Ligands: Insights into C−C Bond Formation via Reductive Elimination with DFT Rasu Arulkumar, and Ponnambalam Venuvanalingam*. (Manuscript under preparation) .

Contact

 Thiru. R. Manimaran
 manimaran@bdu.ac.in
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