| □ | Towards Fragment-Based Drug Design Using a New Ligand Mapping Method Based on Molecular Liquid Theory: Application to FK506-Binding Protein |
| Takashi Imai, Yutaka Maruyama, Fumio Hirata, Yuji Sugita | |
| Submitted for publication | |
| □ | Functionality Mapping on Internal Surfaces of Multidrug Transporter AcrB Based on Molecular Theory of Solvation: Implications for Drug Efflux Pathway |
| Takashi Imai, Naoyuki Miyashita, Yuji Sugita, Andriy Kovalenko, Fumio Hirata, Akinori Kidera | |
| The Journal of Physical Chemistry B, 115 (25), 8288–8295 (June 30, 2011) | |
| □ | Geometrically Associative Yet Electronically Dissociative Character in the Transition State of Enzymatic Reversible Phosphorylation |
| Suyong Re, Takashi Imai, Jaewoon Jung, Seiichiro Ten-no, Yuji Sugita | |
| Journal of Computational Chemistry, 32 (2), 260–270 (January 30, 2011) | |
| □ | Visualizing Water Molecule Distribution by Atomic Force Microscopy |
| Kenjiro Kimura, Shinichiro Ido, Noriaki Oyabu, Kei Kobayashi, Yoshiki Hirata, Takashi Imai, Hirofumi Yamada | |
| The Journal of Chemical Physics, 132 (19), 194705-(1–5) (May 21, 2010) | |
| □ | Dynamic Correlation between Pressure-Induced Protein Structural Transition and Water Penetration |
| Takashi Imai, Yuji Sugita | |
| The Journal of Physical Chemistry B, 114 (6), 2281–2286 (February 18, 2010) | |
| □ | Ligand Mapping on Protein Surfaces by the 3D-RISM Theory: Toward Computational Fragment-Based Drug Design |
| Takashi Imai, Koji Oda, Andriy Kovalenko, Fumio Hirata, Akinori Kidera | |
| Journal of the American Chemical Society, 131 (34), 12430–12440 (September 2, 2009) | |
| □ | Molecular Thermodynamics of Trifluoroethanol-Induced Helix Formation: Analysis of the Solvation Structure and Free Energy by the 3D-RISM Theory |
| Takashi Imai, Andriy Kovalenko, Fumio Hirata, Akinori Kidera | |
| Interdisciplinary Sciences: Computational Life Sciences, 1 (2), 156–160 (June 2009) | |
| □ | Theoretical Study of CO Escaping Pathway in Myoglobin with the 3D-RISM Theory |
| Yasuomi Kiyota, Ryusuke Hiraoka, Norio Yoshida, Yutaka Maruyama, Takashi Imai, Fumio Hirata | |
| Journal of the American Chemical Society, 131 (11), 3852–3853 (March 25, 2009) | |
| □ | A Highly Parallelizable Integral Equation Theory for Three Dimensional Solvent Distribution Function: Application to Biomolecules |
| Daisuke Yokogawa, Hirofumi Sato, Takashi Imai, Shigeyoshi Sakaki | |
| The Journal of Chemical Physics, 130 (6), 064111-(1–6) (February 14, 2009) | |
| □ | Uncovering the Physical Origin of the Difference between Aliphatic Chain and Aromatic Ring in the “Hydrophobic” Effects on Partial Molar Volume |
| Takashi Imai, Yu Hisadomi, Seiji Sawamura, Yoshihiro Taniguchi | |
| The Journal of Chemical Physics, 128 (4), 044502-(1–6) (January 28, 2008) | |
| □ | Three-Dimensional Distribution Function Theory for the Prediction of Protein-Ligand Binding Sites and Affinities: Application to the Binding of Noble Gases to Hen Egg-White Lysozyme in Aqueous Solution |
| Takashi Imai, Ryusuke Hiraoka, Tomoyoshi Seto, Andriy Kovalenko, Fumio Hirata | |
| The Journal of Physical Chemistry B, 111 (39), 11585–11591 (October 4, 2007) | |
| □ | Theoretical Study of the Partial Molar Volume Change Associated with the Pressure-Induced Structural Transition of Ubiquitin |
| Takashi Imai, Shusaku Ohyama, Andriy Kovalenko, Fumio Hirata | |
| Protein Science, 16 (9), 1927–1933 (September 2007) | |
| □ | Theoretical Analysis on Changes in Thermodynamic Quantities upon Protein Folding: Essential Role of Hydration |
| Takashi Imai, Yuichi Harano, Masahiro Kinoshita, Andriy Kovalenko, Fumio Hirata | |
| The Journal of Chemical Physics, 126 (22), 225102-(1–9) (June 14, 2007) | |
| □ | Locating Missing Water Molecules in Protein Cavities by the Three-Dimensional Reference Interaction Site Model Theory of Molecular Solvation |
| Takashi Imai, Ryusuke Hiraoka, Andriy Kovalenko, Fumio Hirata | |
| Proteins: Structure, Function, and Bioinformatics, 66 (4), 804–813 (March 1, 2007) | |
| □ | Theoretical Study of the Cosolvent Effect on the Partial Molar Volume Change of Staphylococcal Nuclease Associated with Pressure Denaturation |
| Takeshi Yamazaki, Takashi Imai, Fumio Hirata, Andriy Kovalenko | |
| The Journal of Physical Chemistry B, 111 (5), 1206–1212 (February 8, 2007) | |
| □ | Selective Ion-Binding by Protein Probed with the 3D-RISM Theory |
| Norio Yoshida, Saree Phongphanphanee, Yutaka Maruyama, Takashi Imai, Fumio Hirata | |
| Journal of the American Chemical Society, 128 (37), 12042–12043 (September 20, 2006) | |
| □ | A Theoretical Analysis on Hydration Thermodynamics of Proteins |
| Takashi Imai, Yuichi Harano, Masahiro Kinoshita, Andriy Kovalenko, Fumio Hirata | |
| The Journal of Chemical Physics, 125 (2), 024911-(1–7) (July 14, 2006) | |
| □ | Theoretical Study of Volume Changes Accompanying Xenon-Lysozyme Binding: Implications for the Molecular Mechanism of Pressure Reversal of Anesthesia |
| Takashi Imai, Hideto Isogai, Tomoyoshi Seto, Andriy Kovalenko, Fumio Hirata | |
| The Journal of Physical Chemistry B, 110 (24), 12149–12154 (June 22, 2006) | |
| □ | Water Molecules in a Protein Cavity Detected by a Statistical-Mechanical Theory |
| Takashi Imai, Ryusuke Hiraoka, Andriy Kovalenko, Fumio Hirata | |
| Journal of the American Chemical Society, 127 (44), 15334–15335 (November 9, 2005) | |
| □ | Reply to “Comment on ‘Hydrophobic Effects on Partial Molar Volume’” |
| Takashi Imai, Fumio Hirata | |
| The Journal of Chemical Physics, 123 (16), 167104-(1–2) (October 22, 2005) | |
| □ | Theoretical Study of Volume Changes Associated with the Helix-Coil Transition of an Alanine-Rich Peptide in Aqueous Solution |
| Takashi Imai, Takahiro Takekiyo, Andriy Kovalenko, Fumio Hirata, Minoru Kato, Yoshihiro Taniguchi | |
| Biopolymers, 79 (2), 97–105 (October 5, 2005) | |
| □ | Partial Molar Volume of Proteins Studied by the Three-Dimensional Reference Interaction Site Model Theory |
| Takashi Imai, Andriy Kovalenko, Fumio Hirata | |
| The Journal of Physical Chemistry B, 109 (14), 6658–6665 (April 14, 2005) | |
| [Special issue “David Chandler Festschrift”] | |
| □ | Hydrophobic Effects on Partial Molar Volume |
| Takashi Imai, Fumio Hirata | |
| The Journal of Chemical Physics, 122 (9), 094509-(1–6) (March 1, 2005) | |
| □ | Solvation Thermodynamics of Protein Studied by the 3D-RISM Theory |
| Takashi Imai, Andriy Kovalenko, Fumio Hirata | |
| Chemical Physics Letters, 395 (1–3), 1–6 (September 1, 2004) | |
| □ | Statistical Sequence Analyses of G-Protein-Coupled Receptors: Structural and Functional Characteristics Viewed with Periodicities of Entropy, Hydrophobicity, and Volume |
| Takashi Imai, Norihisa Fujita | |
| Proteins: Structure, Function, and Bioinformatics, 56 (4), 650–660 (September 1, 2004) | |
| □ | Detection of Pairwise Residue Proximity by Covariation Analysis for 3D-Structure Prediction of G-Protein-Coupled Receptors |
| Wataru Nemoto, Takashi Imai, Takuya Takahashi, Takeshi Kikuchi, Norihisa Fujita | |
| The Protein Journal, 23 (6), 427–435 (August 2004) | |
| □ | Temperature and Pressure Effects on Conformational Equilibria of Alanine Dipeptide in Aqueous Solution |
| Takahiro Takekiyo, Takashi Imai, Minoru Kato, Yoshihiro Taniguchi | |
| Biopolymers, 73 (2), 283–290 (February 5, 2004) | |
| □ | Partial Molar Volume and Compressibility of a Molecule with Internal Degrees of Freedom |
| Takashi Imai, Fumio Hirata | |
| The Journal of Chemical Physics, 119 (11), 5623–5631 (September 15, 2003) | |
| □ | Partial Molar Volume and Compressibility of Alkali-Halide Ions in Aqueous Solution: Hydration Shell Analysis with an Integral Equation Theory of Molecular Liquids |
| Takashi Imai, Hiroyasu Nomura, Masahiro Kinoshita, Fumio Hirata | |
| The Journal of Physical Chemistry B, 106 (29), 7308–7314 (July 25, 2002) | |
| □ | Theoretical Study for Volume Changes Associated with the Helix-Coil Transition of Peptides |
| Takashi Imai, Yuichi Harano, Andriy Kovalenko, Fumio Hirata | |
| Biopolymers, 59 (7), 512–519 (December 2001) | |
| □ | Improvement of the Reference Interaction Site Model Theory for Calculating the Partial Molar Volume of Amino Acids and Polypeptides |
| Masahiro Kinoshita, Takashi Imai, Andriy Kovalenko, Fumio Hirata | |
| Chemical Physics Letters, 348 (3–4), 337–342 (November 9, 2001) | |
| □ | Integral Equations for Molecular Fluids Based on Interaction Site Model: Density-Functional Formulation |
| Tomonari Sumi, Takashi Imai, Fumio Hirata | |
| The Journal of Chemical Physics, 115 (14), 6653–6662 (October 8, 2001) | |
| □ | Theoretical Study for Partial Molar Volume of Amino Acids and Polypeptides by the Three-Dimensional Reference Interaction Site Model |
| Yuichi Harano, Takashi Imai, Andriy Kovalenko, Masahiro Kinoshita, Fumio Hirata | |
| The Journal of Chemical Physics, 114 (21), 9506–9511 (June 1, 2001) | |
| □ | Theoretical Study for Partial Molar Volume of Amino Acids in Aqueous Solution: Implication of Ideal Fluctuation Volume |
| Takashi Imai, Masahiro Kinoshita, Fumio Hirata | |
| The Journal of Chemical Physics, 112 (21), 9469–9478 (June 1, 2000) | |
| □ | Salt Effect on Stability and Solvation Structure of Peptide: An Integral Equation Study |
| Takashi Imai, Masahiro Kinoshita, Fumio Hirata | |
| Bulletin of Chemical Society of Japan, 73 (5), 1113–1122 (May 2000) | |