MISAKO AIDA

Last Updated :2024/07/18

Affiliations, Positions
Office of Research and Academia-Government-Community Collaboration, Senior Research Manager(Special Appointment)
E-mail
maidahiroshima-u.ac.jp
Self-introduction
Institutional Research and Support for Early Career Researchers and Female Researchers

Basic Information

Major Professional Backgrounds

  • 2023/04/01, Hiroshima University, Professor (Special Designation)
  • 2020/04/01, 2023/03/31, Hiroshima University, Executive Adviser to the President
  • 2020/04/01, 2023/03/31, Hiroshima University, Professor (Special Appointment)
  • 2016/04/01, 2020/03/31, Hiroshima University, Executive Vice President for University Reform
  • 2000/04/01, 2020/03/31, Hiroshima University, Graduate School of Science, Professor
  • 1998/10/01, 2000/03/31, Hiroshima University, Faculty of Science, Professor
  • 1979/04/01, 1998/09/30, National Cancer Center Research Institute, Researcher

Educational Backgrounds

  • Ochanomizu University, Graduate School of Science, Department of Chemistry, Japan, 1977/04, 1979/03
  • Ochanomizu University, Faculty of Science, Department of Chemistry, Japan, 1973/04, 1977/03

Academic Degrees

  • Doctor of Science, Tokyo Institute of Technology
  • Master of Science, Ochanomizu University

Research Fields

  • Chemistry;Basic chemistry;Physical chemistry

Research Keywords

  • Theoretical chemistry / Computational chemistry
  • simulation
  • molecular dynamics
  • graph theory
  • reaction mechanism
  • molecular assembly
  • solution
  • biological molecules
  • DNA
  • protein

Affiliated Academic Societies

Research Activities

Academic Papers

  1. Molecular basis of N-glycan recognition by pradimicin a and its potential as a SARS-CoV-2 entry inhibitor, BIOORGANIC & MEDICINAL CHEMISTRY, 105, 20240501
    Link to Paper Search Results by DOI
  2. D-Mannose binding, aggregation property, and antifungal activity of amide derivatives of pradimicin A, BIOORGANIC & MEDICINAL CHEMISTRY, 55, 20220201
    Link to Paper Search Results by DOI
  3. siRNA Seed Region Is Divided into Two Functionally Different Domains in RNA Interference in Response to 2 '-OMe Modifications, ACS OMEGA, 7(2), 2398-2410, 20220118
    Link to Paper Search Results by DOI
  4. The endocyclic oxygen atom of D-mannopyranose is involved in its binding to pradimicins, TETRAHEDRON LETTERS, 61(9), 20200227
    Link to Paper Search Results by DOI
  5. Time-resolved infrared study of photo-induced ring-closure reaction of trans-2-hydroxychalcone, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 389, 20200215
    Link to Paper Search Results by DOI
  6. Effect of Molecular Weight on Cloud Point of Aqueous Solution of Poly (ethylene oxide)-Poly (propylene oxide) Alternating Multiblock Copolymer, JOURNAL OF OLEO SCIENCE, 69(5), 449-453, 2020
    Link to Paper Search Results by DOI
  7. Photo-Induced Ring-Opening Reaction of Flav-3-en-2-ol Monitored by Time-Resolved Infrared Spectroscopy, JOURNAL OF PHYSICAL CHEMISTRY B, 123(40), 8499-8504, 20191010
    Link to Paper Search Results by DOI
  8. Unimer Structure and Micellization of Poly(ethylene oxide)-Stereocontrolled Poly(N-isopropylacrylamide) Alternating Multiblock Copolymers in Aqueous Solution, MACROMOLECULES, 52(19), 7188-7196, 20191008
    Link to Paper Search Results by DOI
  9. Molecular Basis of Mannose Recognition by Pradimicins and their Application to Microbial Cell Surface Imaging, CELL CHEMICAL BIOLOGY, 26(7), 950-+, 20190718
    Link to Paper Search Results by DOI
  10. Hydrogen-bond pattern to characterize water network, PURE AND APPLIED CHEMISTRY, 91(2), 301-316, 201902
    Link to Paper Search Results by DOI
  11. Micellization of poly(ethylene oxide)-poly(propylene oxide) alternating multiblock copolymers in water, POLYMER, 156, 102-110, 20181107
    Link to Paper Search Results by DOI
  12. Structural Effects of Fusicoccin upon Upregulation of 14-3-3-Phospholigand Interaction and Cytotoxic Activity, CHEMISTRY-A EUROPEAN JOURNAL, 24(60), 16066-16071, 20181026
    Link to Paper Search Results by DOI
  13. Association Behavior of Poly(ethylene oxide) Poly(propylene oxide) Alternating Multiblock Copolymers in Water toward Thermally Induced Phase Separation, LANGMUIR, 33(51), 14649-14656, 20171226
    Link to Paper Search Results by DOI
  14. Chemical Modification of the siRNA Seed Region Suppresses Off Target Effects by Steric Hindrance to Base-Pairing with Targets, ACS OMEGA, 2(5), 2055-2064, 201705
    Link to Paper Search Results by DOI
  15. Hydration structure of trimethylamine N-oxide in aqueous solutions revealed by soft X-ray emission spectroscopy and chemometric analysis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(39), 27648-27653, 20161021
    Link to Paper Search Results by DOI
  16. QUANTIFYING FACULTY PRODUCTIVITY IN JAPAN: Development and Application of the Achievement-Motivated Key Performance Indicator, Research and Occasional Paper Series, CSHE 8.16, 201610
    Repository URL
  17. Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)(n), n=8, 20 and 24, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(29), 19746-19756, 20160807
    Link to Paper Search Results by DOI
  18. Crosslinking reactions of 4-amino-6-oxo-2-vinylpyrimidine with guanine derivatives and structural analysis of the adducts, NUCLEIC ACIDS RESEARCH, 43(16), 7717-7730, 20150918
    Link to Paper Search Results by DOI
  19. Reconsidering the activation entropy for anomerization of glucose and mannose in water studied by NMR spectroscopy, JOURNAL OF MOLECULAR STRUCTURE, 1093, 195-200, 20150805
    Link to Paper Search Results by DOI
  20. Synthesis and biological activities of the amide derivative of aplog-1, a simplified analog of aplysiatoxin with anti-proliferative and cytotoxic activities, BIOSCIENCE BIOTECHNOLOGY AND BIOCHEMISTRY, 79(6), 888-895, 20150603
    Link to Paper Search Results by DOI
  21. A comprehensive search of topologically distinct local minimum structures of protonated water octamer and the classification of O-H topological types, CHEMICAL PHYSICS LETTERS, 618, 51-56, 20150102
    Link to Paper Search Results by DOI
  22. Fundamental frequency from classical molecular dynamics, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17(5), 3227-3240, 2015
    Link to Paper Search Results by DOI
  23. Distribution of Topologically Distinct Isomers of Water Clusters and Dipole Moments of Constituent Water Molecules at Finite Atmospheric Temperatures, JOURNAL OF PHYSICAL CHEMISTRY A, 118(36), 7911-7924, 20140911
    Link to Paper Search Results by DOI
  24. Influence of Trimethylamine N-Oxide (TMAO) on the Three-dimensional Distribution and Alignment of Solvent Molecules in Aqueous Solution, CHEMISTRY LETTERS, 43(6), 865-867, 20140605
    Link to Paper Search Results by DOI
  25. A new variant of multicanonical Monte Carlo algorithm with specifying the temperature range and its application to the hydration free energy change of fluorinated methane derivatives, CHEMICAL PHYSICS LETTERS, 595, 55-60, 20140318
    Link to Paper Search Results by DOI
  26. Helmholtz Energy Change between Neutral and Zwitterionic Forms of Glycine in Aqueous Solution Using Ab Initio Expanded QM/MM-MC with QM Solvent, CHEMISTRY LETTERS, 42(9), 1010-1012, 20130905
    Link to Paper Search Results by DOI
  27. Ab Initio QM/MM-MC Study on Hydrogen Transfer of Glycine Tautomerization in Aqueous Solution: Helmholtz Energy Changes along Water-mediated and Direct Processes, CHEMISTRY LETTERS, 42(6), 598-600, 20130605
    Link to Paper Search Results by DOI
  28. Macrodipole Moment of Polypeptides in beta-Sheet and Its Prediction from Dipole Moments of Amino Acid Residues as Building Blocks: Alanine and Glycine in beta-Strand, CHEMISTRY LETTERS, 42(5), 473-475, 20130505
    Link to Paper Search Results by DOI
  29. Hydration of Adamantane Skeleton: Water Assembling around Amantadine and Halo-substituted Adamantanes, CHEMISTRY LETTERS, 42(3), 292-294, 20130305
    Link to Paper Search Results by DOI
  30. Dipole Moments of Amino Acid Residues, Gly and Ala, in alpha-Helix: Quantum Chemical Building Blocks for Macrodipole Moment of alpha-Helical Polypeptide, CHEMISTRY LETTERS, 41(12), 1579-1580, 20121205
    Link to Paper Search Results by DOI
  31. A Bibliometric Analysis of the Dynamic Alteration of Research Activity at Hiroshima University in the Natural Science Fields, Research in Higher Education - Daigaku Ronshu= RIHE= Hiroshima University, 43, 285, 20120301
    Link to Paper Search Results by DOI
  32. Solvent distributions, solvent orientations and specific hydration regions around 1-adamantyl chloride and adamantane in aqueous solution, CHEMICAL PHYSICS LETTERS, 511(1-3), 62-67, 20110726
    Link to Paper Search Results by DOI
  33. Self-assembled monolayers of cyanoterphenyl terminated alkyl disulfides studied by vibrationally and electronically doubly-resonant sum-frequency generation spectroscopy, CHEMICAL PHYSICS LETTERS, 506(4-6), 190-195, 20110420
    Link to Paper Search Results by DOI
  34. Structures of Molecules in Ground and Excited Vibrational States from Quasiclassical Direct ab Initio Molecular Dynamics, JOURNAL OF PHYSICAL CHEMISTRY A, 114(21), 6273-6283, 20100603
    Link to Paper Search Results by DOI
  35. Self-Assembled Monolayers of Double-Chain Disulfides of Adenine on Au: An IR-UV Sum-Frequency Generation Spectroscopic Study, LANGMUIR, 26(1), 389-396, 20100105
    Link to Paper Search Results by DOI
  36. Chiral Sum Frequency Spectroscopy of Thin Films of Porphyrin J-Aggregates, JOURNAL OF PHYSICAL CHEMISTRY B, 113(15), 5098-5103, 20090416
    Link to Paper Search Results by DOI
  37. ONIOM Study of the Mechanism of the Enzymatic Hydrolysis of Biodegradable Plastics, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 82(3), 338-346, 20090315
    Link to Paper Search Results by DOI
  38. ★, Classification of OH Bonds and Infrared Spectra of the Topology-Distinct Protonated Water Clusters H3O+(H2O)(n-1) (n <= 7), JOURNAL OF PHYSICAL CHEMISTRY A, 113(8), 1586-1594, 20090226
    Link to Paper Search Results by DOI
  39. Identification of chemical species of fluorescein isothiocyanate isomer-I (FITC) monolayers on platinum by doubly resonant sum-frequency generation spectroscopy, JOURNAL OF RAMAN SPECTROSCOPY, 39(11), 1694-1702, 200811
    Link to Paper Search Results by DOI
  40. A Theoretical Insight into the Interaction of Fatty Acids Involved in Royal Jelly with the Human Estrogen Receptor beta, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 81(10), 1258-1266, 20081015
    Link to Paper Search Results by DOI
  41. Thermally induced double proton transfer in GG and wobble GT base pairs: A possible origin of the mutagenic guanine, CHEMICAL PHYSICS LETTERS, 457(1-3), 232-236, 20080520
    Link to Paper Search Results by DOI
  42. ★, Fundamental absorption frequencies and mean structures at vibrational ground state from quasi-classical direct ab initio MD: Triatomic molecule, CHEMICAL PHYSICS LETTERS, 452(4-6), 315-320, 20080211
    Link to Paper Search Results by DOI
  43. An insight into the environmental effects of the pocket of the active site of the enzyme. Ab initio ONIOM-molecular dynamics (MD) study on cytosine deaminase, JOURNAL OF COMPUTATIONAL CHEMISTRY, 29(3), 458-465, 200802
    Link to Paper Search Results by DOI
  44. ★, Two-dimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(6), 844-849, 2008
    Link to Paper Search Results by DOI
  45. Kinetic investigations of the process of encapsulation of small hydrocarbons into a cavitand-porphyrin, JOURNAL OF ORGANIC CHEMISTRY, 72(25), 9448-9455, 20071207
    Link to Paper Search Results by DOI
  46. Enumeration of topology-distinct structures and possible stable structures of protonated water clusters, H3O+(H2O)(n-1) (n <= 5), BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 80(11), 2131-2136, 20071115
    Link to Paper Search Results by DOI
  47. Ab initio ONIOM-Molecular dynamics (MD) study on the deamination reaction by cytidine deaminase, JOURNAL OF PHYSICAL CHEMISTRY B, 111(33), 9965-9974, 20070823
    Link to Paper Search Results by DOI
  48. The ONIOM molecular dynamics method for biochemical applications: Cytidine deaminase, CHEMICAL PHYSICS LETTERS, 437(1-3), 138-142, 20070322
    Link to Paper Search Results by DOI
  49. Photochemistry of 2-(methylamino)pyridine in a low-temperature argon matrix: Amino-imino tautomerism and rotational isomerism, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 187(1), 113-118, 20070305
    Link to Paper Search Results by DOI
  50. BSSE-corrected three-body interaction energy in the recognition of GC base pair by asparagine, CHEMISTRY LETTERS, 36(1), 124-125, 20070105
    Link to Paper Search Results by DOI
  51. Electronic states of the DNA polynucleotides poly(dG)-poly(dC) in the presence of iodine, PHYSICAL REVIEW B, 75(4), 200701
    Link to Paper Search Results by DOI
  52. Dimerization and double proton transfer-induced tautomerism of 4(3H)-pyrimidinone in solution studied by IR spectroscopy and quantum chemical calculations, JOURNAL OF PHYSICAL CHEMISTRY B, 110(51), 26388-26395, 20061228
    Link to Paper Search Results by DOI
  53. H-bond patterns and structure distributions of water octamer (H2O)(8) at finite temperatures, CHEMICAL PHYSICS LETTERS, 427(1-3), 215-220, 20060818
    Link to Paper Search Results by DOI
  54. Population of 6-enol form is higher in 8-oxoguanine than in guanine, CHEMISTRY LETTERS, 35(8), 924-925, 20060805
    Link to Paper Search Results by DOI
  55. Photoinduced amino-imino tautomerism: An infrared study of 2-amino-5-methylpyridine in a low-temperature argon matrix, JOURNAL OF PHYSICAL CHEMISTRY A, 110(18), 6016-6022, 20060511
    Link to Paper Search Results by DOI
  56. A quantum chemical study of the catalysis for cytidine deaminase: Contribution of the extra water molecule, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 46(3), 1276-1285, 200605
    Link to Paper Search Results by DOI
  57. Quantum chemical study of the interaction of the short-chain poly(oxyethylene)s CH3(OCH2CH2)(m)OCH3 (C1EmC1; m = 1 and 2) with a water molecule in the gas phase and in solutions, JOURNAL OF PHYSICAL CHEMISTRY A, 110(3), 1052-1059, 20060126
    Link to Paper Search Results by DOI
  58. Ab initio MO and quasi-classical direct ab initio MD studies on the nitrogen inversion of trimethylamine, CHEMICAL PHYSICS LETTERS, 417(4-6), 316-319, 20060110
    Link to Paper Search Results by DOI
  59. Photoinduced amino-imino tautomerism of 2-aminopyridine in a low-temperature argon matrix, CHEMICAL PHYSICS LETTERS, 413(4-6), 306-310, 20050926
    Link to Paper Search Results by DOI
  60. Vibrational anharmonicity of acetic acid studied by matrix-isolation near-infrared spectroscopy and DFT calculation, CHEMICAL PHYSICS LETTERS, 413(4-6), 367-372, 20050926
    Link to Paper Search Results by DOI
  61. Photochemistry of p-toluidine in a low-temperature argon matrix. Infrared spectrum and geometrical structure of 4-methylanilino radical, CHEMICAL PHYSICS LETTERS, 403(4-6), 390-395, 20050225
    Link to Paper Search Results by DOI
  62. Fundamental absorption frequency from quasi-classical direct ab initio molecular dynamics: diatomic molecule, CHEMICAL PHYSICS LETTERS, 401(1-3), 170-174, 20050101
    Link to Paper Search Results by DOI
  63. An ab initio MO study on orbital interaction and charge distribution in alkali metal aqueous solution: Li+, Na+, and K+, JOURNAL OF SOLUTION CHEMISTRY, 33(6-7), 887-901, 2004
    Link to Paper Search Results by DOI
  64. Protonation-induced conformational changes of 2-(N,N-dimethylamino)ethanethiol. Importance of strong N-H+ center dot center dot center dot S and N-H+ center dot center dot center dot S- hydrogen bonding, CHEMISTRY LETTERS, 32(9), 828-829, 20030905
    Link to Paper Search Results by DOI
  65. IR and Raman intensities in vibrational spectra from direct ab initio molecular dynamics: D2O as an illustration, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 633(2-3), 247-255, 20030829
    Link to Paper Search Results by DOI
  66. Ab initio molecular dynamics studies on substitution vs electron transfer reactions of substituted ketyl radical anions with chloroalkanes: how do the two products form in a borderline mechanism?, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 16(8), 475-483, 200308
    Link to Paper Search Results by DOI
  67. Hydrogen bonding patterns in water clusters. Trimer, tetramer and pentamer, Internet Electronic Journal of Molecular Design, 2, 24-32, 20030401
  68. ★, Dynamics-driven reaction pathway in an intramolecular rearrangement, SCIENCE, 299(5612), 1555-1557, 20030307
    Link to Paper Search Results by DOI
  69. Ab initio direct molecular dynamics simulations and QM/MM computations in search of organic reaction mechanisms, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 75(12), 2555-2569, 200212
    Link to Paper Search Results by DOI
  70. Enumeration of topology-distinct structures of hydrogen bonded water clusters, CHEMICAL PHYSICS LETTERS, 363(1-2), 106-110, 20020902
    Link to Paper Search Results by DOI
  71. A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde ((1)A(2)), JOURNAL OF CHEMICAL PHYSICS, 117(3), 1242-1255, 20020715
    Link to Paper Search Results by DOI
  72. Analysis of borderline substitution/electron transfer pathways from direct ab initio MD simulations, CHEMICAL PHYSICS LETTERS, 353(3-4), 310-316, 20020219
    Link to Paper Search Results by DOI
  73. Evaluation of free energy landscape for base-amino acid interactions using ab initio force field and extensive sampling, BIOPOLYMERS, 61(1), 84-95, 2001
    Link to Paper Search Results by DOI
  74. Quantum chemical approach to radiation-induced DNA damage, SEIKAGAKU, 72(12), 1417-1420, 200012
    Link to Paper Search Results by DOI
  75. Critical assessment of the hybrid QM/MM-pol-vib approach: Small water clusters using polarizable flexible water potentials, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 77(1), 199-210, 20000305
    Link to Paper Search Results by DOI
  76. One transition state leading to two product states. ab initio MD simulations of the reaction of formaldehyde radical anion and methyl chloride, Chemical Physics Letters, 300, 583-587, 19990401
  77. Ab initio MD simulations of a prototype of methyl chloride hydrolysis with explicit consideration of three water molecule, Theoretical Chemistry Accounts, 102, 262-271, 19990401
  78. Raman spectrum of [5'-13C]thymidine. vibrations of its 5'-end atomic group, Spectrochimica Acta, A55, 1887-1896, 19990401
  79. Free-energy maps of base-amino acid interactions for DNA-protein recognition, Journal of the American Chemical Society, 121, 6152-6157, 19990401
  80. An ab initio MO study on the hydrolysis of methyl chloride, Journal of Molecular Structure (Theochem), 461-462, 417-427, 19990401
    Link to Paper Search Results by DOI
  81. Raman Scattering Tensors of Tyrosine, Biospectroscopy, 4, 61-71, 19980401
  82. Electronic structure near the Fermi level and STM images of Pd(110) c(4x2)-benzene, Journal of Electron Spectroscopy and Related Phenomena, 88-91, 997-1002, 19980401
  83. An ab initio MO study on the hydrolysis of methyl chloride with explicit consideration of 13 water molecules, Chemical Physics Letters, 289, 105-109, 19980401
  84. Ab initio MD simulations on the hydrolysis of methyl chloride with explicit consideration of three water molecules, Chemical Physics Letters, 292, 474-480, 19980401
  85. Determination of the Three-Dimensional Structure of Crystalline Leu-Enkephalin Dihydrate Based on Six Sets of Accurately Determined Interatomic Distances from 13C-REDOR NMR and the Conformation-Dependent 13C Chemical Shifts, The Journal of Physical Chemistry, B102, 7476-7483, 19980401
  86. Direct observation of molecule-substrate antibonding states near Fermi level in Pd(110) c(4x2)-benzene, Physical Review Letters, 79, 3942-3945, 19970401
  87. Raman scattering tensors in thymine molecule from an ab initio MO calculation, Spectrochimica Acta, A53, 409-419, 19970401
  88. Vibrational modes in thymine molecule from an ab initio MO calculation, Spectrochimica Acta, A53, 393-407, 19970401
  89. Free radical chemistry of cigarette smoke and its implication in human cancer, Anticancer Research, 17, 433-438, 19970401
  90. Synthesis of novel dioxane nucleosides having two bases, physico-chemical properties, and their biological activities, Nucleic Acids Symposium Series, 5-6, 19970401
  91. An ab initio MO study on fragmentation reaction mechanism of thymine dimer radical cation, Journal of the American Chemical Society, 119, 12274-12279, 19970401
  92. An ab initio MO study on thymine dimer and its radical cation, International Journal of Quantum Chemistry, 57, 949-957, 19960401
  93. Molecular Dynamics Simulations of a Simple Tripeptide, N-acetyl-Pro-Gly-Phe in the Crystalline States. Distinction of the b-turn Type I from the Type II form, Journal of Molecular Structure (Theochem), 388, 187-200, 19960401
  94. Determination of the Three-dimensional Structure of a New Crystalline Form of N-Acetyl-Pro-Gly-Phe As Revealed by 13C-REDOR, X-Ray Diffraction, and Molecular Dynamics Calculation, The Journal of Physical Chemistry, 100, 14995-15004, 19960401
  95. Structural Fluctuation of Methyl N,N'-diacetyl-D-Chitobioside in vacuo and in Aqueous Solution. Molecular Dynamics Simulations and Proton NMR Spectroscopy, International Journal of English Studies, 17, 227-235, 19950401
  96. Theoretical studies on specific interactions between biological molecules. Interaction of cationic arginine with anionic glutamic acid, Journal of Molecular Structure (Theochem), 311, 45-53, 1994
    Link to Paper Search Results by DOI
  97. Theoretical Studies on Hydrogen Bonding Interactions between Peptide Units, Bulletin of the Chemical Society of Japan, 66, 3423-3429, 19930401
  98. Ab initio force field for simulations of proteins and nucleic acids, International Journal of Quantum Chemistry, 42, 1353-1381, 19920401
  99. Molecular dynamics simulation in vacuo and in solution of Cyclolinopeptide A. A conformational study, Biopolymers, 31, 1017-1024, 19910401
  100. Ab initio molecular orbital study of the mispairing ability of a nucleotide base analogue, N4-aminocytosine, Biochemical and Biophysical Research Communications, 153, 552-557, 1988
    Link to Paper Search Results by DOI
  101. Intermolecular Nuclear Overhauser Effect and Atomic Pair Potential Approaches to Wheat Germ Agglutinin - Sugar Binding, 6, 593-608, 1988
    Link to Paper Search Results by DOI
  102. 13C NMR spectra of para-substituted methoxybenzenes and phenols in the solid state. Examination of chemical shift non-ezuivalence in ortho and meta carbons related to non-ezuivalent electron distibution, and application to assignment of peaks inmeso-hexestrol and its derivatives, Magnetic Resonance in Chemistry, 26, 155-161, 1988
    Link to Paper Search Results by DOI
  103. Molecular orbital studies of the action of thyroid hormone analogs. effects on oxygen consumption of mitochondria and horseradish peroxidase-catalyzed NADH oxidation, Journal of Biological Physics, 16, 17-23, 1988
    Link to Paper Search Results by DOI
  104. Synthesis and properties of purinophanes. Relationship between the magnitude of hypochromism and stacking geometry of purine rings, Journal of the American Chemical Society, 110, 2192-2201, 19880301
    Link to Paper Search Results by DOI
  105. Ab initio molecular orbital study on the pairing and stacking interactions between nucleic acid bases in relation to the biological activities, Journal of Molecular Sturcture (Theochem), 179, 451-466, 1988
    Link to Paper Search Results by DOI
  106. An ab initio molecular orbital study on the sequence-dependency of DNA conformation: An evaluation of intra- and inter-strand stacking interaction energy, Journal of Theoretical Biology, 130, 327-335, 19880207
    Link to Paper Search Results by DOI
  107. Characteristics of the Watson-Crick type hydrogen-bonded DNA base pairs: An ab initio molecular orbital study, Journal of Computational Chemistry, 9, 362-368, 19880601
    Link to Paper Search Results by DOI
  108. Reaction of 5-trifluoromethyl-2’-deoxyuridine and 1-methyl-5-trifluoromethyluracil with methoxyamine: model studies for the interaction between thymidylate synthetase and 5-trifluoromethyl-2’-deoxyuridine 5’-phosphate, Journal of the Chemical Society Perkin Transaction 1, 2141-2147, 1987
    Link to Paper Search Results by DOI
  109. An ab initio molecular orbital study on the characteristics of 8-hydroxyguanine, Mutation Research, 192, 83-89, 19871001
    Link to Paper Search Results by DOI
  110. An ab initio MO study on the disulfide bond. properties concerning the characteristic S-S dihedral angle, Theoretica Chimica Acta, 70, 73-80, 1986
    Link to Paper Search Results by DOI
  111. An ab initio molecular orbital study on the stacking interaction between nucleic acid bases. Dependence on the sequence and relation to the conformation, International Journal of Quantum Chemistry, 29, 1253-1261, 198605
    Link to Paper Search Results by DOI
  112. An explanation of the induction of mutations by 2-aminopurine from an ab initio molecular orbital study, Mutation Research, 173, 49-54, 198601
    Link to Paper Search Results by DOI
  113. A high-resolution solid-state 23Na NMR study of sodium complexes with solvents, small ligand molecules, and ionophores. 23Na chemical shifts as means for identification and characterization of ion-ion, ion-solvent, and ion-ligand interactions, Bulletin of the Chemical Society of Japan, 59, 1957-1966, 19860627
    Link to Paper Search Results by DOI
  114. An ab initio MO study on the thiol-disulphide exchange reaction, Chemical Physics Letters, 112, 129-132, 19841130
    Link to Paper Search Results by DOI
  115. Ab initio molecular orbital study of the interaction of Li+, Na+ and K+ with the pore components of ion channels: Consideration of the size, structure and selectivity of the pore of the channels, Journal of theoretical Biology, 110, 569-585, 19841021
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  116. Ab initio molecular orbital study on the mechanism of the Haber-Weiss reaction, Journal of Biological Physics, 12, 39-43, 198409
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  117. An electron spin resonance study on the free radicals produced from aclacinomycin A and its derivatives. Analysis of hyperfine structure of the spectra by means of molecular orbital method, Cancer Biochemistry Biophysics, 6, 243-247, 19830401
  118. Structure and hypochromism of (6,9)(9’,6’) purinophanes, Tetrahedron Letters, 23, 3061-3064, 1982
    Link to Paper Search Results by DOI
  119. Why O6-alkylguanine is specifically promutagenic? Ab initio molecular orbital consideration, Mutation Research, 105, 1-8, 1982
    Link to Paper Search Results by DOI
  120. Ab initio MO study on base stacking. adenine - adenine interaction in single-stranded polyadenylic acid (poly A), Chemical Physics Letters, 86, 44-46, 198205
    Link to Paper Search Results by DOI
  121. Ab initio molecular orbital study on the thermostability of the extreme thermophile tRNA: Role of the base stacking, Journal of theoretical Biology, 99, 599-608, 198207
    Link to Paper Search Results by DOI
  122. MO- and VB- benzene characters. Analysis of the ’Clar’s aromatic sextet’ in polycyclic aromatic hydrocarbons, Tetrahedron, 36, 1317-1326, 1980
    Link to Paper Search Results by DOI
  123. Search for Active-State Conformation of Drug Target GPCR Using Real-Coded Genetic Algorithm, Transactions of the Japanese Society for Artificial Intelligence, 24, 386-396, 2009
    Link to Paper Search Results by DOI
  124. Analysis of the pi-electronic structure of infinitely large networks. I. Some remarks on the characteristic polynomial and density of states of large polycyclic aromatic hydrocarbons, Journal of Computational Chemistry, 8, 358-366, 198706
    Link to Paper Search Results by DOI

Publications such as books

  1. 2012, Digraphs in Chemistry: All Possible Structures and Temperature-Dependent Distribution of Water Clusters, Springer, Scholarly Book, Joint work, Misako Aida, Dai Akase, Hideo Doi, Tomoki Yoshida
  2. 2000, Modeling of reactivities of organic molecules by means of ab initio MD method, Vieweg, Scholarly Book, Joint work, M. Aida, H. Yamataka and M. Dupuis
  3. 1999, Radiation-induced DNA damage and repair. an approach from ab initio MO method, Elsevier, 1999, Scholarly Book, Joint work
  4. 1997, Derivation and assessment of a new set of ab initio potentials and its application to molecular dynamics simulations of biological molecules in vacuo, in crystal and in aqueous solution, World Scientific Publishing, 1997, Scholarly Book, Joint work
  5. 1996, Microscopic Observation of Molecules in Adsorption and Reaction on Metal Surfaces. Benzene on Pd(110), Proceedings of Oji Seminar on Chemical Processes at Surface based on Atomic Scale Structure and Dynamics, 1996, Scholarly Book, Joint work, Jun Yoshinobu, Maki Kawai, Issei Imamura, Fumiyuki Marumo, Misako Aida, Hiroyuki Tanaka and Tomoji Kawai
  6. 1993, Ab initio force field for simulations of proteins and nucleic acids: Application to molecular dynamics simulations in aqueous solution, Elsevier Science Publishers, Scholarly Book, Joint work, M. Aida, G. Corongiu and E. Clementi
  7. 1991, Molecular dynamics simulations with ab initio interaction potentials, ESCOM Science Publishers, Scholarly Book, Joint work, G. Corongiu, M. Aida, M.F. Pas and E. Clementi
  8. 1990, Monte Carlo and molecular dynamics simulations, ESCOM Science Publishers, Scholarly Book, Joint work, E. Clementi, G. Corongiu, M. Aida, U. Neisar and G. Kneller
  9. 1985, Pairing and stacking interactions between nucleic acid bases in relation to the biological functions of nucleic acids, Japan Scientific Societies Press, 1985, Scholarly Book, Joint work
  10. 1980, Metabolically generated free radicals from many types of chemical carcinogens and binding of the radicals with nucleic acid bases, D. Reidel Publishing Company, 1980, Scholarly Book, Joint work

Invited Lecture, Oral Presentation, Poster Presentation

  1. Round Table 2: How to think and put into practice international cooperation in the next world?, Misako AIDA, Inaugural Meeting of the Cercle de la FFJ, 2020/11/13, With Invitation, English
  2. The Role of Professional Organizations and Programs in Driving Changes, Misako AIDA, (Panel Discussions: Women in Chemistry) The 46th World Chemistry Congress of the International Union of Pure and Applied Chemistry (IUPAC2017), 2017/07/11, With Invitation, English, IUPAC, São Paulo (Brazil)
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  3. Changing the face of Hiroshima University, Misako Aida, he International Chemical Congress of Pacific Basin Societies 2015 (Pacifichem2015), 2015/12/17, With Invitation, English
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  4. Ab initio QM/MM-MD study on conformation and hydration of glucose and trehalose in aqueous solution, Misako AIDA, The 55th Annual Meeting of the Biophysical Society of Japan, 2017/09/20, With Invitation, English
  5. Theoretical study on the mutual influence of water and biomolecules, Misako Aida, The International Chemical Congress of Pacific Basin Societies 2015 (Pacifichem2015), 2015/12/15, Without Invitation, English
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  6. Analysis of hydrogen bond energies and hydrogen bonding networks in water clusters using the locally projected molecular orbital perturbation theory, Dai Akase, Misako Aida, Koichi Ohno, Suehiro Iwata, The International Chemical Congress of Pacific Basin Societies 2015 (Pacifichem2015), 2015/12/17, Without Invitation, English
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  7. Theoretical study on the electronic structure of trimethylamine N-oxide (TMAO) in aqueous solution, Yudai Watanabe, Dai Akase, Misako Aida, The International Chemical Congress of Pacific Basin Societies 2015 (Pacifichem2015), 2015/12/17, Without Invitation, English
  8. Helmholtz Energy Change between Neutral and Zwitterionic Forms of Glycine in Aqueous Solution, Misako Aida, Hidenori Miyamoto, 5th JCS International Symposium on Theoretical Chemistry, 2013/12/03, With Invitation, English, Nara
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  9. Specificity of Amino Acid Residue: Dipole Moment and Dispersion Force, Misako Aida, Pepcon-2011, 2011/03, With Invitation, English, Beijing, China
  10. Sequence specificity of base-pair stacking interaction energy in B-DNA, Misako Aida, Nana Hattori, Ryuta Masaki, Masato Tanaka, Michio Katouda, Shigeru Nagase, The International Chemical Congress of Pacific Basin Societies (Pacifichem2010), 2010/12, With Invitation, English, Honolulu, Hawaii, USA
  11. Quantum life chemistry from computational chemistry and chemical information, Misako Aida, Hiroshi Ando, Nahoko Furuta, Miki Maeda, The International Chemical Congress of Pacific Basin Societies (Pacifichem2010), 2010/12, With Invitation, English, Honolulu, Hawaii, USA
  12. Promotion of gender equality in education and research in Hiroshima University, Misako Aida, The International Chemical Congress of Pacific Basin Societies (Pacifichem2010), 2010/12, Without Invitation, English, Honolulu, Hawaii, USA
  13. Quasi-Classical Direct ab initio MD Studies on Large Molecules, Misako Aida, XIIth International Congress of Quantum Chemistry Satellite Symposium ‘Large Molecular Systems’, 2006/05, With Invitation, English
  14. Quasi-Classical Direct ab initio MD Studies on Large Molecules, Misako Aida, ICQC Satellite Symposium (Large Molecular Systems), 2006/05, With Invitation, English
  15. Hydrogen Bonding Patterns in Water Clusters and Biological Systems, Misako Aida, Singapore International Chemical Conference-3, 2003/12, With Invitation, English, Singapore
  16. Enumeration of topology-distinct structures of hydrogen bonded water clusters, Misako Aida, Thirty-First Year of the Topological Index Z, 2002/10, With Invitation, English
  17. Free energy maps of DNA base pair-amino acid side chain interactions, Misako Aida, 4th International Symposium on InterMaterials, 2001/02, With Invitation, English
  18. Modeling of reactions in solution by means of ab initio MD, Misako Aida, Eighth Conference on Current Trends in Computational Chemistry, 1999/11, With Invitation, English, Jackson, USA

Awards

  1. 2017/07/09, IUPAC 2017 Distinguished Women in Chemistry or Chemical Engineering, IUPAC (The International Union of Pure and Applied Chemistry)
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Social Activities

History as Committee Members

  1. Vice President of Chemical Society of Japan, 2022/05, 2024/05, Chemical Society of Japan
  2. Council Member of Science Council of Japan, 2017/10, 2023/09, Science Council of Japan
  3. Director of Chemical Society of Japan, 2015/05, 2017/05, Chemical Society of Japan
  4. Committee of the Japan Society for Molecular Science, 2014/09, 2018/08, Japan Society for Molecular Science
  5. Member of Science Council of Japan, 2011/10, 2017/09, Science Council of Japan
  6. Committee of Japan Society for Molecular Science, 2008/09, 2012/08, Japan Society for Molecular Science
  7. Branch Manager of Chugoku-Shikoku Branch of the Chemical Society of Japan, 2008/02, 2009/01, Chemical Society of Japan

Organizing Academic Conferences, etc.

  1. The 15th Nano Bio Info Chemistry Symposium, 2018/12
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  2. The 14th Nano Bio Info Chemistry Symposium, 2017/12
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  3. The 13th Nano Bio Info Chemistry Symposium, 2016/12
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  4. The 8th Japanese-Russian Seminar on Chemical Physics of Molecules and Polyfunctional Materials, 2016/12
  5. The 12th Nano Bio Info Chemistry Symposium, 2015/12
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  6. The 11th Nano Bio Info Chemistry Symposium, 2014/12
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  7. 2013/12
  8. The 6th Japanese-Russian Seminar, 2012/12
  9. The 3rd Japanese-Russian Seminar -Molecular And Magneto Science-, 2008/12

Other Social Contributions

  1. HIRAKU-Global Annual Conference FY2021, Outline of the HIRAKU-Global Program, 2022/02/21, Lecturer
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  2. HIRAKU-Global International Symposium, 2021/03/19, Zoom
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  3. HIRAKU 3MT Competition 2020, 2020/11/21
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