P. Kumaradhas

发表

Taguchi based genetic approach for optimizing the PVD process parameter for coating ZrN on AZ91D magnesium alloy

M. Sivapragash, X. F. Joseph, U. Pillai, 2016 .

Binding and stability of indirubin-3-monoxime in the GSK3β enzyme: a molecular dynamics simulation and binding free energy study

P. Kumaradhas, K. Saravanan, Govindasamy Hunday, 2020, Journal of biomolecular structure & dynamics.

Probing the weakest bond and the cleavage of p-chlorobenzaldehyde diperoxide energetic molecule via quantum chemical calculations and theoretical charge density analysis

S. N. Asthana, P. Kumaradhas, M. Revathi, 2010 .

Acylguanidine-BACE1 complex: Insights of intermolecular interactions and dynamics.

P. Kumaradhas, K. Saravanan, 2019, Journal of theoretical biology.

Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study

T. Row, P. Kumaradhas, V. R. Hathwar, 2012 .

Probing the “fingers” domain binding pocket of Hepatitis C virus NS5B RdRp and D559G resistance mutation via molecular docking, molecular dynamics simulation and binding free energy calculations

P. Kumaradhas, S. Manjula, Magudeeswaran Sivanandam, 2018, Journal of biomolecular structure & dynamics.

Combined quantum mechanics/molecular mechanics (QM/MM) methods to understand the charge density distribution of estrogens in the active site of estrogen receptors

P. Kumaradhas, S. Manjula, C. Kalaiarasi, 2019, RSC advances.

Design and Molecular dynamic Investigations of 7,8-Dihydroxyflavone Derivatives as Potential Neuroprotective Agents Against Alpha-synuclein

N. Elangovan, V. Chandramohan, H. S. Lalithamba, 2020, Scientific Reports.

Insights of inhibition mechanism of sifuvirtide and MT-sifuvirtide against wild and mutant HIV-1 envelope glycoprotein41: a molecular dynamics simulation and binding free energy study

R. Kalaivani, P. Kumaradhas, Magudeeswaran Sivanandam, 2020 .

Synthesis and crystal structure investigation of pyridine‐2‐(3′‐mercaptopropanoic acid)‐N ‐oxide

P. Kumaradhas, A. D. Stephen, R. Ramasubramanian, 2007 .

Vibrational spectra and structural studies of nonlinear optical crystal ammonium D, L‐tartrate: a density functional theoretical approach

C. Ravikumar, S. Vidya, P. Kumaradhas, 2011 .

Investigation of intermolecular interactions and stability of verubecestat in the active site of BACE1: Development of first model from QM/MM-based charge density and MD analysis

P. Kumaradhas, K. Saravanan, Govindasamy Hunday, 2018, Journal of biomolecular structure & dynamics.

Synthesis, antimalarial activity and cytotoxicity of substituted 3,6-diphenyl-[1,2,4,5]tetraoxanes.

Beena, Shabana I. Khan, D. Rawat, 2009, Bioorganic & medicinal chemistry.

Gelatin/polyvinyl alcohol loaded magnesium hydroxide nanocomposite attenuates neurotoxicity and oxidative stress in Alzheimer's disease induced rats.

S. Kannan, P. Kumaradhas, K. Vimala, 2022, International journal of biological macromolecules.

Exploring the conformation, charge density distribution and the electrostatic properties of galanthamine molecule in the active site of AChE using DFT and AIM theory

P. Kumaradhas, A. Parameswari, 2013 .

The effect of genotype variation and M423 resistance mutations to the binding of phosphonomidate-based inhibitor IDX17119 with the thumb-II domain of Hepatitis C virus RdRp: an integrated molecular dynamics and binding free energy study

P. Kumaradhas, S. Manjula, C. Kalaiarasi, 2022, Molecular Simulation.

Charge Density Study of the Polymorphs of p-Nitrophenol

G. U. Kulkarni, C. Rao, P. Kumaradhas, 1998 .

Experimental and theoretical investigations on the inhibition of mild steel corrosion in the ground water medium using newly synthesised bipodal and tripodal imidazole derivatives

El-Sayed M. Sherif, L. Kavitha, P. Kumaradhas, 2014 .

Photoreaction of Platinum(II) β-Diketonate Complexes with Olefins†

Fei Wang, D. Neckers, P. Kumaradhas, 2001 .

Palladium(ii) N,N,O-pincer type complex-mediated dehydrogenative coupling of alcohols to quinazolines

R. Ramesh, P. Kumaradhas, Pennamuthiriyan Anandaraj, 2021, New Journal of Chemistry.

Synthesis and Antibacterial Activity of New N‐Substituted Hexahydroquinolinone Derivatives and X‐Ray Crystallographic Studies

P. Kumaradhas, A. Lalitha, P. Vadivel, 2020 .

5-(4,5-Dimethoxy-2-nitrophenyl)-1,3-diphenyl-2-pyrazoline

N. S. Rai, Reji Thomas, P. Kumaradhas, 2007 .

Topological analysis of electron density and the electrostatic properties of isoniazid: an experimental and theoretical study.

P. Kumaradhas, G. Rajalakshmi, V. R. Hathwar, 2014, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Modelling and optimisation of hardness in citrate stabilised electroless nickel boron (ENi-B) coatings using back propagation neural network – Box Behnken design and simulated annealing – genetic algorithm

M. Vijayanand, S. Sivamani, P. Kumaradhas, 2021 .

Investigation on Anticancer Activity of New Ni(II) Cuminaldehyde based Benzhydrazone Complexes

R. Ramesh, P. Kumaradhas, Prabaharan Ramya, 2022, Inorganica Chimica Acta.

Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study.

P. Kumaradhas, M. Pavan, C. Kalaiarasi, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Synthesis and characterization of novel bioactive azo compounds fused with benzothiazole and their versatile biological applications

P. Kumaradhas, R. Dhandapani, C. Thirunavukkarasu, 2021 .

Isolation of hesperetin - A flavonoid from Cordia sebestena flower extract through antioxidant assay guided method and its antibacterial, anticancer effect on cervical cancer via in vitro and in silico molecular docking studies

P. Kumaradhas, R. Dhandapani, C. Thirunavukkarasu, 2020 .

Metamorphic Confirmation through Spectroscopic Analysis of Elements and Minerals Present in the Rock Crystals of Velimalai Hills (Western Ghats)

P. Kumaradhas, S. Kumararaman, A. Appaji, 2013 .

A combined molecular docking and charge density analysis is a new approach for medicinal research to understand drug-receptor interaction: curcumin-AChE model.

P. Kumaradhas, G. Rajalakshmi, A. Parameswari, 2015, Chemico-biological interactions.

Molecular flexibility and the electrostatic moments of curcumin and its derivatives in the active site of p300: a theoretical charge density study.

P. Kumaradhas, B. Devipriya, 2013, Chemico-biological interactions.

Exploring the charge density distribution and the electrical characteristics of Oligo phenylene ethylene molecular nanowire using quantum chemical and charge density analysis

P. Kumaradhas, K. Selvaraju, M. Jothi, 2012 .

Understanding the charge density distribution and the electrostatic properties of hexadecane molecular nanowire under electric field using DFT and AIM theory

P. Kumaradhas, K. Selvaraju, M. Jothi, 2012 .

Optimization of PVD process parameter for coating AZ91D magnesium alloy by Taguchi grey approach

S. C. Vettivel, M. Sivapragash, P. Kumaradhas, 2018, Journal of Magnesium and Alloys.

Comparison of corrosion behaviour of heat treated, ZrO2 and ZrN PVD coated AZ91D Mg alloy

M. Sivapragash, P. Kumaradhas, 2022, Materials Today: Proceedings.

Understanding the conformational flexibility and electrostatic properties of curcumin in the active site of rhAChE via molecular docking, molecular dynamics, and charge density analysis

P. Kumaradhas, K. Saravanan, C. Kalaiarasi, 2017, Journal of biomolecular structure & dynamics.

Artificial neural network modelling for average surface roughness in citrate stabilised electroless nickel boron coatings

M. Vijayanand, P. Kumaradhas, R. Varahamoorthi, 2021, Materials Today: Proceedings.

Probing the effect of electric field in 9,10-dimethoxy-2,6-bis(2-p-tolylethynyl)anthracene molecular nanowire using quantum chemical and charge density analysis

P. Kumaradhas, M. Jothi, 2015 .

Topology of electron density and electrostatic potential of HIV reverse transcriptase inhibitor zidovudine from high resolution X-ray diffraction and charge density analysis

Kalaiarasi Chinnasamy, P. Kumaradhas, K. Jha, 2019, Journal of Molecular Structure.

New amino acid-Schiff base derived from s-allyl cysteine and methionine alleviates carbon tetrachloride-induced liver dysfunction.

T. Palvannan, P. Kumaradhas, L. Chitra, 2017, Biochimie.

Charge Density Distribution, Electrostatic Properties and Sensitivity of the Highly Energetic Molecule 2,4,6-Trinitro-1,3,5-triazine: A Theoretical Study

P. Kumaradhas, P. Srinivasan, M. Jothi, 2012 .

Low Temperature Crystal Structure of 5-Hydroxy-1,7-Bis-(4-Hydroxy-3-Methoxy-Phenyl)-Hepta-1,6-Dien-3-one

P. Thomas Muthiah, P. Kumaradhas, B. Devipriya, 2012, Journal of Chemical Crystallography.

Crystal Structure Prediction and Charge Density Distribution of Highly Energetic Dimethylnitraminotetrazole: a First Step for the Design of High Energy Density Materials

S. N. Asthana, P. Kumaradhas, P. Srinivasan, 2012 .

Crystal Density Prediction, Charge Density Distribution and the Explosive Properties of the Highly Energetic Molecule 2-Methyl-5-nitramino-tetrazole: a DFT and AIM Study

P. Kumaradhas, P. Srinivasan, 2013 .

Novel antioxidant astaxanthin-s-allyl cysteine biconjugate diminished oxidative stress and mitochondrial dysfunction to triumph diabetes in rat model.

T. Palvannan, P. Kumaradhas, Dr. S. Penislusshiyan Sakayanathan, 2020, Life sciences.

Effect of gold atom contact in conjugated system of one dimensional octane dithiolate based molecular wire: A theoretical charge density study

P. Kumaradhas, P. Srinivasan, A. D. Stephen, 2009 .

Charge Density Analysis and Transport Properties of TTF Based Molecular Nanowires: A DFT Approach

P. Kumaradhas, K. Selvaraju, 2015 .

Charge density distribution and electrostatic interactions of ethionamide: an inhibitor of the enoyl acyl carrier protein reductase (inhA) enzyme of Mycobacterium tuberculosis

P. Kumaradhas, G. Rajalakshmi, M. Pavan, 2014 .

Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study.

P. Kumaradhas, G. Rajalakshmi, V. R. Hathwar, 2014, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Structural phase transition in adipic acid

G. U. Kulkarni, P. Kumaradhas, R. Gopalan, 1999 .

Supramolecular architectures, Hirshfeld surface analysis of 2-Amino 4-methyl pyridinium 4 amino salicylate and 2-Amino 4-methyl pyridinium 5 chloro salicylate

P. Kumaradhas, C. Kalaiarasi, S. Suganya, 2021 .

Bond charge depletion, bond strength and the impact sensitivity of high energetic 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) molecule: A theoretical charge density analysis

P. Kumaradhas, P. Srinivasan, A. D. Stephen, 2011 .

Synthesis and structural characterization of organic co-crystals 4,4′-bipyridine-bis(N-phenylanthranilic acid) and 4,4′-bipyridinium bis(3-carboxypyridine-2-carboxylate)

P. Kumaradhas, P. Seethalakshmi, S. Kumaresan, 2013 .

meso-1,2-Diphenylethylenediammonium bis(hydrogen squarate)

B. Sridhar, R. Ramasubramanian, P. Kumaradhas, 2007 .

Exploring the bond topological properties and the charge depletion-impact sensitivity relationship of high energetic TNT molecule via theoretical charge density analysis

P. Kumaradhas, A. D. Stephen, R. Pawar, 2010 .

Probing the effect of nitro groups in nitramine based energetic molecules: a DFT and charge density study

P. Kumaradhas, M. Jothi, Gopal Kandhakumar, 2016 .

Probing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspective

P. Kumaradhas, K. Saravanan, S. Sugarthi, 2021, Journal of biomolecular structure & dynamics.

Probing the effect of intermolecular interaction and understanding the electrostatic moments of anacardic acid in the active site of p300 enzyme via DFT and charge density analysis.

P. Kumaradhas, B. Devipriya, 2012, Journal of molecular graphics & modelling.

Design and Molecular dynamic Investigations of 7,8-Dihydroxyflavone Derivatives as Potential Neuroprotective Agents Against Alpha-synuclein

N. Elangovan, V. Chandramohan, H. S. Lalithamba, 2020, Scientific Reports.

Regression-BPNN modelling of surfactant concentration effects in electroless Ni B coating and optimization using genetic algorithm

M. Vijayanand, S. Sivamani, P. Kumaradhas, 2021 .

Modelling and Optimization of Amphoteric Surfactant Concentration in Electroless Nickel Boron Coatings for Maximum Microhardness

M. Vijayanand, S. Sivamani, P. Kumaradhas, 2023, Key Engineering Materials.

Evolution of Industrial Robots and their Applications

Balkeshwar Singh, N. Sellappan, P Kumaradhas, 2013 .

In vitro and in silico analysis of novel astaxanthin-s-allyl cysteine as inhibitor of butyrylcholinesterase and various globular forms of acetylcholinesterases.

T. Palvannan, P. Kumaradhas, Dr. S. Penislusshiyan Sakayanathan, 2019, International journal of biological macromolecules.

A charge density study of the effect of irradiation on theα-form ofp-nitrophenol

G. U. Kulkarni, P. Kumaradhas, R. Gopalan, 1999, Proceedings / Indian Academy of Sciences.

Insights into intermolecular interactions, electrostatic properties and the stability of C646 in the binding pocket of p300 histone acetyltransferase enzyme: a combined molecular dynamics and charge density study

P. Kumaradhas, K. Saravanan, Magudeeswaran Sivanandam, 2018, Journal of biomolecular structure & dynamics.

Exploring the effect of metal electrodes and the transport properties of 4,4′-Di-prop-1-ynyl-biphenyl molecular nanowire using quantum chemical calculation and charge density study

P. Kumaradhas, M. Jothi, 2012 .

Charge density and electrostatic potential of hepatitis C anti-viral agent andrographolide: an experimental and theoretical study

P. Kumaradhas, M. Pavan, V. R. Hathwar, 2018, Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials.

Charge Density and Electrostatic Potential Study of 16α,17β-Estriol and the Binding of Estrogen Molecules to the Estrogen Receptors ERα and ERβ.

V. V. Zhurov, P. Kumaradhas, E. Zhurova, 2016, The journal of physical chemistry. B.

Charge Density Distribution, Electrostatic Properties, and Impact Sensitivity of the High Energetic Molecule TNB: A Theoretical Charge Density Study

P. Kumaradhas, A. D. Stephen, R. Pawar, 2011 .

Investigation of bond topological and electrostatic properties of plumbagin molecule: An experimental and theoretical charge density study

R. Gonnade, P. Kumaradhas, V. R. Hathwar, 2020 .

Exploring the different environments effect of piperine via combined crystallographic, QM/MM and molecular dynamics simulation study.

P. Kumaradhas, M. Pavan, K. Saravanan, 2019, Journal of molecular graphics & modelling.

Exploring the bond topological and electrostatic properties of benzimidazole molecule via experimental and theoretical charge density study

Reji Thomas, P. Kumaradhas, P. Srinivasan, 2011 .

Electrical characteristics of Au substituted 2,6-Bis-phenylethynyl-dithieno[3,2-b;2′,3′-d]thiophene (BPDTT) molecule against external electric fields: A quantum chemical and charge density study

P. Kumaradhas, M. Jothi, 2012 .

The low-temperature study of D- and DL-camphoric anhydride.

D. Levendis, P. Kumaradhas, T. Koritsanszky, 2000, Acta crystallographica. Section C, Crystal structure communications.

Charge density distribution and the electrostatic moments of CTPB in the active site of p300 enzyme: a DFT and charge density study.

P. Kumaradhas, B. Devipriya, 2013, Journal of theoretical biology.

Charge density distribution and electrostatic moments of N‐(4‐chloro‐3‐ trifluromethyl‐phenyl)‐2‐ethoxy‐benzamide molecule at the active site of p300 enzyme: A quantum chemical and theoretical charge density study

P. Kumaradhas, G. Rajalakshmi, B. Devipriya, 2012 .

Process Modeling and Intuitive Search Based Optimization of Average Surface Roughness in Citrate Stabilized Electroless Nickel-Boron Coatings

M. Vijayanand, S. Jayabal, P. Kumaradhas, 2022, JOM.

An experimental charge density study of aliphatic dicarboxylic acids

G. U. Kulkarni, C. Rao, P. Kumaradhas, 2000 .

Supramolecular Co-crystal of 2-amino-4-methoxy-6-methyl pyrimidine with sorbic acid: Synthesis, crystal structure and Hirshfeld surface analysis

P. Kumaradhas, S. Suganya, Ammasai Karthikeyan, 2020 .

Optimization of process parameters using central composite design and Taguchi method to improve hardness in ENi-B coatings: A comparative approach

M. Vijayanand, P. Kumaradhas, R. Varahamoorthi, 2022, THE 8TH ANNUAL INTERNATIONAL SEMINAR ON TRENDS IN SCIENCE AND SCIENCE EDUCATION (AISTSSE) 2021.

A theoretical charge density study on nitrogen-rich 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole (TNBI) energetic molecule

S. N. Asthana, P. Kumaradhas, P. Srinivasan, 2011 .

Ab initio crystal structure and charge density distribution of a highly energetic 2,4-dinitrobenzoic acid molecule

S. N. Asthana, P. Kumaradhas, P. Srinivasan, 2013 .

Binding mechanism of anacardic acid, carnosol and garcinol with PCAF: A comprehensive study using molecular docking and molecular dynamics simulations and binding free energy analysis

P. Kumaradhas, R. Jaganathan, 2023, Journal of cellular biochemistry.

Crystal and molecular structure of trans‐(±)‐3‐acetoxy‐2‐(4‐methoxyphenyl)‐4‐oxo‐2,3,4,5‐tetrahydro‐1,5‐benzothiazepine‐1‐oxide

P. Kumaradhas, K. Nirmala, N. Kalyanam, 2006 .

Identification of novel flavonoid inhibitor of Catechol-O-Methyltransferase enzyme by molecular screening, quantum mechanics/molecular mechanics and molecular dynamics simulations

P. Kumaradhas, Govindasamy Hunday, Magudeeswaran Sivanandam, 2019, Journal of biomolecular structure & dynamics.

One-pot synthesis of benzo[4,5]imidazo[1,2-c]quinazolin-6(5H)-ones under catalyst-free conditions and their X-ray crystallographic studies

P. Kumaradhas, A. Lalitha, C. Kalaiarasi, 2021 .

Crystal structure and theoretical charge density studies of dilantin molecule

P. Kumaradhas, M. Pavan, C. Kalaiarasi, 2018, Journal of Molecular Structure.

Charge density distribution and the electrostatic moments of CTPB in the active site of p300 enzyme: a DFT and charge density study.

P. Kumaradhas, B. Devipriya, 2013, Journal of Theoretical Biology.

Investigation of activation mechanism and conformational stability of N-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxybenzamide and N-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxy-6-pentadecyl-benzamide in the: active site of p300 histone acetyl transferase enzyme by molecular dynamics and binding free

P. Kumaradhas, S. Manjula, Magudeeswaran Sivanandam, 2019, Journal of biomolecular structure & dynamics.

Exploring the binding affinities of p300 enzyme activators CTPB and CTB using docking method.

T. Palvannan, P. Kumaradhas, G. Rajalakshmi, 2010, Indian journal of biochemistry & biophysics.

Crystal and molecular structure of (9R)-10,11-dihydro-6'-methoxy-cinchonan-9-ol-4-chlorobenzoate hydrochloride

P. Kumaradhas, K. Nirmala, N. Kalyanam, 2001 .

Probing the effect of intermolecular interaction and understanding the electrostatic moments of anacardic acid in the active site of p300 enzyme via DFT and charge density analysis.

P. Kumaradhas, B. Devipriya, 2012, Journal of molecular graphics & modelling.