Search Results - "Jana, Madhurima"

Understanding Conformational Properties and Role of Hydrogen Bonds in Glycosaminoglycans‐Interleukin8 Complexes in Aqueous Medium by Molecular Dynamics Simulation by Dhurua, Shakuntala, Jana, Madhurima

“…Atomistic molecular dynamics simulations were performed under ambient conditions to explore the conformational features and binding affinities of hexameric…”
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Selective Sensing of Epinephrine by Phenylboronic Acid Tethered Carbon Dot by Pal, Sudeshna, Jana, Madhurima, Chowdhury, Monalisa, Kumar Das, Prasanta

“…The present work depicts development of phenylboronic acid (PBA) derived and appended carbon dots (CD1‐PBAs) to detect epinephrine with high sensitivity and…”
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Effect of ethanol concentrations on temperature driven structural changes of chymotrypsin inhibitor 2 by Mohanta, Dayanidhi, Jana, Madhurima

“…A series of atomistic molecular dynamics (MD) simulations of a small enzymatic protein Chymotrypsin Inhibitor 2 (CI2) in water-ethanol mixed solutions were…”
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Superhalogens as Building Blocks of Super Lewis Acids by Reddy, G. Naaresh, Parida, Rakesh, Jena, Puru, Jana, Madhurima, Giri, Santanab

“…Lewis acids play an important role in synthetic chemistry. Using first‐principle calculations on some newly designed molecules containing boron and organic…”
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The Beckmann rearrangement in the framework of reaction electronic flux by Giri, Santanab, Inostroza-Rivera, Ricardo, Jana, Madhurima

“…We have computationally investigated the mechanism of Beckmann rearrangement in the framework of reaction electronic flux. The reaction has been studied in…”
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Restricted dynamics of water around a protein-carbohydrate complex: computer simulation studies by Jana, Madhurima, Bandyopadhyay, Sanjoy

“…Water-mediated protein-carbohydrate interaction is a complex phenomenon responsible for different biological processes in cellular environment. One of the…”
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In silico studies of the properties of water hydrating a small protein by Sinha, Sudipta Kumar, Jana, Madhurima, Chakraborty, Kausik, Bandyopadhyay, Sanjoy

“…Atomistic molecular dynamics simulation of an aqueous solution of the small protein HP-36 has been carried out with explicit solvent at room temperature…”
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Isoflavones and lysozyme interplay: Molecular insights into binding mechanisms and inhibitory efficacies of isoflavones against protein modification by Das, Sourav, Nudrat, Sadia, Maity, Sankar, Jana, Madhurima, Belwal, Vinay Kumar, Singha Roy, Atanu

“…In this study, we investigated the complexation of bioactive isoflavones, specifically biochanin A (BCA) and genistein (GEN), with hen egg white lysozyme…”
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Sulfation Effects of Chondroitin Sulfate to Bind a Chemokine in Aqueous Medium: Conformational Heterogeneity and Dynamics from Molecular Simulation by Dhurua, Shakuntala, Jana, Madhurima

“…The sulfation patterns and degree of sulfation of chondroitin sulfate (CS), an important class of glycosaminoglycans (GAG), and their interactions with…”
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Influence of Aqueous Arginine Solution on Regulating Conformational Stability and Hydration Properties of the Secondary Structural Segments of a Protein at Elevated Temperatures: A Molecular Dynamics Study by Santra, Santanu, Jana, Madhurima

“…The effects of aqueous arginine solution on the conformational stability of the secondary structural segments of a globular protein, ubiquitin, and the…”
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Insights into the Sensitivity of Arginine Concentration to Preserve the Folded Form of Insulin Monomer under Thermal Stress by Santra, Santanu, Jana, Madhurima

“…Arginine, although popularly known as aggregation suppressor additive, has been found to quench proteins' structure and function by destabilizing their…”
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Predicting the evolution of number of native contacts of a small protein by using deep learning approach by Santra, Santanu, Jana, Madhurima

“…Native contacts (NCs) are one of the most vital parameters in order to define the resemblance of a protein conformation with its native state. Prediction of…”
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Introducing the potency of new boron-based heterocyclic anion receptor additives to regulate the solvation and transport properties of Li-ions in ethylene carbonate electrolyte of Li-Ion battery: An atomistic molecular dynamics study by Parida, Rakesh, Pahari, Somdev, Jana, Madhurima

“…Development of new solvent/additive electrolyte is emerging field of research towards the improvement of ion transport and solid-electrolyte-interface…”
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Molecular Dynamics Study of β‑Cyclodextrin–Phenylalanine (1:1) Inclusion Complex in Aqueous Medium by Jana, Madhurima, Bandyopadhyay, Sanjoy

“…Atomistic molecular dynamics (MD) simulations of host–guest inclusion complexes of β-cyclodextrin (BCD) and zwitterionic phenylalanine (zPHE) following two…”
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Comparative Bindings of Glycosaminoglycans with CXCL8 Monomer and Dimer: Insights from Conformational Dynamics and Kinetics of Hydrogen Bonds by Dhurua, Shakuntala, Maity, Sankar, Maity, Bilash, Jana, Madhurima

“…GAGs bind to both the monomeric and dimeric forms of CXCL8, helping to form a concentration gradient of the chemokine that facilitates the recruitment of…”
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Conformational flexibility of a protein-carbohydrate complex and the structure and ordering of surrounding water by Jana, Madhurima, Bandyopadhyay, Sanjoy

“…Protein-carbohydrate non-covalent interactions are important to understand various biological processes in living organisms. One of the important issues in…”
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Interfacial Glucose to Regulate Hydrated Lipid Bilayer Properties: Influence of Concentrations by Maity, Sankar, Pahari, Somdev, Santra, Santanu, Jana, Madhurima

“…A series of atomistic molecular dynamics (MD) simulations were carried out with a hydrated 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) bilayer with the…”
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Unraveling the origin of interactions of hydroxychloroquine with the receptor-binding domain of SARS-CoV-2 in aqueous medium by Santra, Santanu, Giri, Santanab, Jana, Madhurima

“…[Display omitted] •MD and ONIOM techniques were used to study the interactions of HCQ and the key-residues, KR of the RBD of SARS-CoV-2.•Heterogeneous binding…”
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Hydration Properties of α-, β-, and γ-Cyclodextrins from Molecular Dynamics Simulations by Jana, Madhurima, Bandyopadhyay, Sanjoy

“…Atomistic molecular dynamics (MD) simulations of α-, β-, and γ-cyclodextrins (ACD, BCD, and GCD) in aqueous solutions have been performed. Detailed analyses…”
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Effects of ethanol on the secondary structure specific hydration properties of Chymotrypsin Inhibitor 2 in its folded and unfolded forms by Mohanta, Dayanidhi, Jana, Madhurima

“…Molecular dynamics simulations were performed for the protein Chymotrypsin Inhibitor 2 in water-ethanol binary mixtures at several ethanol concentrations at…”
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