1,094 results on '"Shigeta, Yasuteru"'
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2. Integrated In-Silico Drug Modeling for Viral Proteins
3. Structural and thermodynamic insights into antibody light chain tetramer formation through 3D domain swapping
4. Structure—yeast α-glucosidase inhibitory activity relationship of 9-O-berberrubine carboxylates
5. The 8-bromobaicalein inhibited the replication of dengue, and Zika viruses and targeted the dengue polymerase
6. Author Correction: The 8-bromobaicalein inhibited the replication of dengue, and Zika viruses and targeted the dengue polymerase
7. Alpha and gamma mangostins inhibit wild-type B SARS-CoV-2 more effectively than the SARS-CoV-2 variants and the major target is unlikely the 3C-like protease
8. Evaluating solubility, stability, and inclusion complexation of oxyresveratrol with various β-cyclodextrin derivatives using advanced computational techniques and experimental validation
9. Synthesis and biological evaluation of 2′-hydroxychalcone derivatives as AMPK activators
10. Efficient screening of protein-ligand complexes in lipid bilayers using LoCoMock score
11. A sulfonamide chalcone inhibited dengue virus with a potential target at the SAM-binding site of viral methyltransferase.
12. Manipulation of photosynthetic energy transfer by vibrational strong coupling.
13. Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography
14. Prediction of the binding mechanism of a selective DNA methyltransferase 3A inhibitor by molecular simulation
15. FMO-guided design of darunavir analogs as HIV-1 protease inhibitors
16. Development of Membrane Permeability Coefficient by Means of Novel Molecular Dynamics Methods
17. Development of Integrated Database for Experiments and Simulations
18. Vacancy-type defects in TiN/ZrO2/TiN capacitors probed by monoenergetic positron beams
19. Construction of PROTAC-Mediated Ternary Complex Structure Distribution Profiles Using Extensive Conformational Search
20. Development of an FeII Complex Exhibiting Intermolecular Proton Shifting Coupled Spin Transition
21. Unlocking E‐arylidene Steroid Derivatives as Promising α‐Glucosidase Inhibitors
22. Cocrystalline matrices for hyperpolarization at room temperature using photoexcited electrons
23. Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO
24. Autism-associated mutation in Hevin/Sparcl1 induces endoplasmic reticulum stress through structural instability
25. Author Correction: Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases
26. Design, synthesis, in vitro, in silico, and SAR studies of flavone analogs towards anti-dengue activity
27. Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases
28. Heme-bound tyrosine vibrations in hemoglobin M: Resonance Raman, crystallography, and DFT calculation
29. Linear Combination of Molecular Orbitals of Fragments (FMO-LCMO) Method: Its Application to Charge Transfer Studies
30. AnalysisFMO Toolkit: A PyMOL Plugin for 3D-Visualization of Interaction Energies in Proteins (3D-VIEP) Calculated by the FMO Method
31. Open-Architecture Program of Fragment Molecular Orbital Method for Massive Parallel Computing (OpenFMO) with GPU Acceleration
32. Aggregation of Apo/Glycated Human Serum Albumins and Aptamer-Saturated Graphene Quantum Dot: A Simulation Study.
33. Development of an FeII Complex Exhibiting Intermolecular Proton Shifting Coupled Spin Transition.
34. Site Identification and Next Choice Protocol for Hit-to-Lead Optimization.
35. Cocrystalline Matrices for Hyperpolarization at Room Temperature Using Photoexcited Electrons.
36. Machine learning‐guided design of potent darunavir analogs targeting HIV‐1 proteases: A computational approach for antiretroviral drug discovery.
37. Effects of mechanical grinding on the phase behavior and anhydrous proton conductivity of imidazolium hydrogen succinate
38. A post-process to estimate an approximated minimal free energy path based on local centroids
39. Communicationmachine Learning-Based QSAR and LB-PaCS-MD Guided Design of SARs-CoV-2 Main Protease Inhibitors
40. Photosynergetic Effects on Triplet–Triplet Annihilation Upconversion Processes in Solid Studied by Theory and Experiments
41. Assessment of the applicability of the LFC/3D-RISM-SCF scheme for pKa prediction in methanol solutions
42. Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing
43. Pathological mutations promote proteolysis of mitochondrial tRNA-specific 2-thiouridylase 1 (MTU1) via mitochondrial caseinolytic peptidase (CLPP).
44. Latrunculin resistance mechanism of non‐conventional actin NAP1 uncovered by molecular dynamics simulations.
45. Solvophobicity-directed assembly of microporous molecular crystals
46. The 8-bromobaicalein alleviated chikungunya-induced musculoskeletal inflammation and reduced the viral load in healthy adult mice.
47. Latrunculin resistance mechanism of non‐conventional actin NAP1 uncovered by molecular dynamics simulations
48. Origin of Homochirality in Amino Acids Induced by Lyman-α Irradiation in the Early Stage of the Milky Way
49. Structural and Thermodynamic Insights into Antibody Light Chain Tetramer Formation through 3D Domain Swapping
50. Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches
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