39 results on '"Gnanasekaran, Ramachandran"'
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2. A computational study on heat flow and thermostability of thermophilic and mesophilic proteins
3. Conformational Stability and Vibrational Relaxation as a Function of Halogen Substitution in Benzene sulfonamides: A Theoretical Study.
4. A computational study on heat flow and thermostability of thermophilic and mesophilic proteins
5. Utilizing Baylis‐Hillman adducts followed by Michael addition/elimination reaction for the synthesis of unusual conformationally stable molecules governed by aromatic interactions.
6. Utilizing Baylis–Hillman Adducts Followed by Michael Addition/Elimination Reaction for the Synthesis of Unusual Conformationally Stable Molecules Governed by Aromatic Interactions.
7. Computational study to understand the energy transfer pathways within amicyanin
8. The first HyDRA challenge for computational vibrational spectroscopy
9. A Computational Study to Determine the Role of Σ-Hole in Br/Oh Substitutednido-Carborane and its Binding Capabilities
10. Normal modes and the Duschinsky mixing of the ground- and excited-state vibrations of the green fluorescent protein chromophore
11. The dielectric response to photoexcitation of GFP: A molecular dynamics study
12. Understanding the Energetic Components Influencing the Thermodynamic Quantities of Carbonic Anhydrase Protein upon Ligand Binding
13. Vibrational spectra of cyclooctatetraenyl alkali metal complexes [C 8H 8M 2 (M = Na, K)]: A theoretical study
14. Dielectric response and vibrational energy relaxation in photoactive yellow protein: A molecular dynamics simulation study
15. Understanding the Factors Which Affect the Thermodyanamic Quantities of a Protein Upon Ligand Binding
16. InCl3-Assisted Eco-Friendly Approach for N-Fused 1,4-Dihydropyridine Scaffolds via Ring Opening Michael Addition of Cyclic Nitroketene and Iminocoumarin: Synthesis and DFT Studies
17. Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II–Inhibitor Complexes
18. Synthesis of α-Branched Acyclic Nucleoside Phosphonates as Potential Inhibitors of Bacterial Adenylate Cyclases
19. Communication maps computed for homodimeric hemoglobin: Computational study of water-mediated energy transport in proteins.
20. Dynamics of water clusters confined in proteins: a molecular dynamics simulation study of interfacial waters in a dimeric hemoglobin
21. Rattling in the cage: ions as probes of sub-picosecond water network dynamics
22. Probing the communication of deoxythymidine triphosphate in HIV-1 reverse transcriptase by communication maps and interaction energy studies
23. Vibrational spectra of triamantane X18H24, iso-tetramantane X22H28 and cyclohexamantane X26H30 (X=C, Si, Ge, Sn) – A theoretical study
24. Vibrational spectra of adamantanes X10H16 and diamantanes X14H20 (X=C, Si, Ge, Sn): A theoretical study
25. Electronic structure and vibrational spectra of X20H20 (X=C, Si, Ge, Sn): A theoretical study
26. Controlled, Sequential approach to Synthesize Stereogenic Methanesvia in situGenerated Reactive Intermediates
27. Experimental and Theoretical Study for the Assessment of the Conformational Stability of Polymethylene-Bridged Heteroaromatic Dimers: A Case of Unprecedented Folding
28. Representative Amino Acid Side-Chain Interactions in Protein–DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems
29. A comparison of ab initio quantum-mechanical and experimental D0 binding energies of eleven H-bonded and eleven dispersion-bound complexes
30. Communication Maps: Exploring Energy Transport through Proteins and Water
31. Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C–H⋯OC interaction
32. A comparison of ab initio quantum-mechanical and experimental D0 binding energies of eleven H-bonded and eleven dispersion-bound complexes.
33. Analysis of Water and Hydrogen Bond Dynamics at the Surface of an Antifreeze Protein
34. Vibrational spectra of cyclooctatetraenyl alkali metal complexes [C8H8M2 (M=Na, K)]: A theoretical study
35. Using rattling ions to probe sub-ps water network dynamics
36. Representative Amino Acid Side-Chain Interactions in Protein–DNA Complexes: A Comparison of Highly Accurate Correlated Ab InitioQuantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems
37. Analysis of Water and Hydrogen Bond Dynamics at the Surface of an Antifreeze Protein.
38. Vibrational spectra of cyclooctatetraenyl alkali metal complexes [C8H8M2 (M=Na, K)]: A theoretical study
39. The first HyDRA challenge for computational vibrational spectroscopy.
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