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1. Domain Mobility in the ORF2p Complex Revealed by Molecular Dynamics Simulations and Big Data Analysis.

2. Novel Selectable Marker Sesquiterpenoid Antibiotic Pentalenolactone.

3. Conformational dynamics of the enzyme-substrate complex of protein kinase A with pseudosubstrate SP20 and adenosine triphosphate.

4. Molecular mechanism of thiocyanate dehydrogenase at atomic resolution.

5. Molecular Basis of the Substrate Specificity of Phosphotriesterase from Pseudomonas diminuta : A Combined QM/MM MD and Electron Density Study.

6. Molecular Basis of Influence of A501X Mutations in Penicillin-Binding Protein 2 of Neisseria gonorrhoeae Strain 35/02 on Ceftriaxone Resistance.

7. A highly specific aptamer for the SARS-CoV-2 spike protein from the authentic strain.

8. Saturation Mutagenesis and Molecular Modeling: The Impact of Methionine 182 Substitutions on the Stability of β-Lactamase TEM-1.

9. The role of the correlated motion(s) of the chromophore in photoswitching of green and red forms of the photoconvertible fluorescent protein mSAASoti.

10. Complete genome sequence of new Microbacterium sp. strain ET2, isolated from roots of leafless orchid.

11. Histidine-assisted reduction of arylnitrenes upon photo-activation of phenyl azide chromophores in GFP-like fluorescent proteins.

12. Structural framework for the understanding spectroscopic and functional signatures of the cyanobacterial Orange Carotenoid Protein families.

13. KuINins as a New Class of HIV-1 Inhibitors That Block Post-Integration DNA Repair.

14. In search for structural targets for engineering d-amino acid transaminase: modulation of pH optimum and substrate specificity.

15. Multiscale Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms.

16. Combined Structural and Computational Study of the mRubyFT Fluorescent Timer Locked in Its Blue Form.

17. To the Understanding of Catalysis by D-Amino Acid Transaminases: A Case Study of the Enzyme from Aminobacterium colombiense .

18. Extracellular Fe(III) reductase structure reveals a modular organization enabling S-layer insertion and electron transfer to insoluble substrates.

19. Interplay between the Enamine and Imine Forms of the Hydrolyzed Imipenem in the Active Sites of Metallo-β-lactamases and in Water Solution.

20. Evolution of Ceftriaxone Resistance of Penicillin-Binding Proteins 2 Revealed by Molecular Modeling.

21. Influence of the Active Site Flexibility on the Efficiency of Substrate Activation in the Active Sites of Bi-Zinc Metallo-β-Lactamases.

22. Nanopore Sequencing for De Novo Bacterial Genome Assembly and Search for Single-Nucleotide Polymorphism.

23. Keto-enol tautomerism from the electron delocalization perspective.

24. First biphotochromic fluorescent protein moxSAASoti stabilized for oxidizing environment.

25. Drug Repurposing of the Unithiol: Inhibition of Metallo-β-Lactamases for the Treatment of Carbapenem-Resistant Gram-Negative Bacterial Infections.

26. The role of cysteine residues in the allosteric modulation of the chromophore phototransformations of biphotochromic fluorescent protein SAASoti.

27. LSSmScarlet, dCyRFP2s, dCyOFP2s and CRISPRed2s, Genetically Encoded Red Fluorescent Proteins with a Large Stokes Shift.

28. Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation.

29. Two Sides of Quantum-Based Modeling of Enzyme-Catalyzed Reactions: Mechanistic and Electronic Structure Aspects of the Hydrolysis by Glutamate Carboxypeptidase.

30. The Uncommon Active Site of D-Amino Acid Transaminase from Haliscomenobacter hydrossis : Biochemical and Structural Insights into the New Enzyme.

31. Mechanism of Guanosine Triphosphate Hydrolysis by the Visual Proteins Arl3-RP2: Free Energy Reaction Profiles Computed with Ab Initio Type QM/MM Potentials.

32. The explicit role of electron exchange in the hydrogen bonded molecular complexes.

33. [Molecular mechanism of chromogenic substrate hydrolysis in the active site of human carboxylesterase-1].

34. Boronic Acids as Prospective Inhibitors of Metallo-β-Lactamases: Efficient Chemical Reaction in the Enzymatic Active Site Revealed by Molecular Modeling.

35. Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl Cyclase.

36. Metallo-β-Lactamases: Influence of the Active Site Structure on the Mechanisms of Antibiotic Resistance and Inhibition.

37. Dipole Moment Variation Clears Up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores.

38. Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors.

39. Proof of concept for poor inhibitor binding and efficient formation of covalent adducts of KRAS G12C and ARS compounds.

40. Trinuclear copper biocatalytic center forms an active site of thiocyanate dehydrogenase.

41. Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase.

42. Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes.

43. Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase.

44. Novel flavin-based fluorescent proteins with red-shifted emission bands: a computational study.

45. Monomerization of the photoconvertible fluorescent protein SAASoti by rational mutagenesis of single amino acids.

46. Competition between two cysteines in covalent binding of biliverdin to phytochrome domains.

47. Amide-imide tautomerization in the glutamine side chain in enzymatic and photochemical reactions in proteins.

48. Modeling the Transient Kinetics of the L1 Metallo-β-Lactamase.

49. Detection of protease activity by fluorescent protein FRET sensors: from computer simulation to live cells.

50. Improving the Design of the Triple-Decker Motif in Red Fluorescent Proteins.

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