Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs – An Ab Initio Fragment Molecular Orbital Study

Sundaram Arulmozhiraja, Naoya Matsuo, Erika Ishitsubo, +3

PLoS ONE

Hepatocyte ELOVL Fatty Acid Elongase 6 Determines Ceramide Acyl‐Chain Length and Hepatic Insulin Sensitivity in Mice

Takashi Matsuzaka, Motoko Kuba, Saori Koyasu, +24

Hepatology

Regiocomplementary Cycloaddition Reactions of Boryl- and Silylbenzynes with 1,3-Dipoles: Selective Synthesis of Benzo-Fused Azole Derivatives

Takashi Ikawa, Akira Takagi, Masahiko Goto, +6

The Journal of Organic Chemistry

Low SelectivityBenzo-fused Azole DerivativesEngineeringEnantioselective SynthesisHeterocyclic +10

Parallelized integral-direct CIS(D) calculations with multilayer fragment molecular orbital scheme

Yuji Mochizuki, Kiyoshi Tanaka, Katsumi Yamashita, +7

Theoretical Chemistry Accounts

PhysicsNatural SciencesIntegral-direct CisMolecular ComplexComputational Chemistry +4

Crystal Structures of Rat Vitamin D Receptor Bound to Adamantyl Vitamin D Analogs: Structural Basis for Vitamin D Receptor Antagonism and Partial Agonism

Makoto Nakabayashi, Sachiko Yamada, Nobuko Yoshimoto, +8

Journal of Medicinal Chemistry

Molecular PharmacologyMedicinal ChemistryProtein FoldingCanonical Active ConformationStructural Basis +14

Fragment interaction analysis based on local MP2

Takeshi Ishikawa, Yuji Mochizuki, Shinji Amari, +4

Theoretical Chemistry Accounts

Geometric ModelingNatural SciencesEnergy MinimizationFragment Interaction AnalysisComputer Science +3

Fragment molecular orbital calculations on large scale systems containing heavy metal atom

Takeshi Ishikawa, Yuji Mochizuki, Tatsuya Nakano, +10

Chemical Physics Letters

EngineeringPhysicsNatural SciencesHeavy Metal AtomLarge Scale Systems +7

Geometric Isotope Effect of Various Intermolecular and Intramolecular C−H···O Hydrogen Bonds, Using the Multicomponent Molecular Orbital Method

Taro Udagawa, Takayoshi Ishimoto, Hiroaki Tokiwa, +2

The Journal of Physical Chemistry A

EngineeringBiochemistryNatural SciencesChemical BondHydrogen Bond +10

Vitamin D Receptor:  Ligand Recognition and Allosteric Network

Keiko Yamamoto, Daijiro Abe, Nobuko Yoshimoto, +6

Journal of Medicinal Chemistry

Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα

Yuta Yamamoto, Kenta Takei, Sundaram Arulmozhiraja, +11

Biochemical and Biophysical Research Communications

Molecular PharmacologySignal TransductionBiochemistryNatural SciencesEfficient Ligand +9