Evaluating the correlation of binding affinities between isothermal titration calorimetry and fragment molecular orbital method of estrogen receptor beta with diarylpropionitrile (DPN) or DPN derivatives

Protein–ligand binding affinity prediction of cyclin‐dependent kinase‐2 inhibitors by dynamically averaged fragment molecular orbital‐based interaction energy

(2022) Kenichiro Takaba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method

(2021) Daisuke Takaya et al.   Journal of Chemical Information and Modeling

Fragment molecular orbital calculations for biomolecules

(2021) Kaori Fukuzawa et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Elucidation of Molecular Mechanism of a Selective PPARα Modulator, Pemafibrate, through Combinational Approaches of X-ray Crystallography, Thermodynamic Analysis, and First-Principle Calculations

(2020) Mayu Kawasaki et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson–Boltzmann Equation: II. Protein and Its Ligand-Binding System Studies

(2018) Yoshio Okiyama et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An alternative conformation of ERβ bound to estradiol reveals H12 in a stable antagonist position

(2017) Paulo C. T. Souza et al.   Scientific Reports

Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems

(2014) Shigenori Tanaka et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Estrogen receptors alpha (ERα) and beta (ERβ): Subtype-selective ligands and clinical potential

(2014) Ilaria Paterni et al.   STEROIDS

Ligand Binding Stepwise Disrupts Water Network in Thrombin: Enthalpic and Entropic Changes Reveal Classical Hydrophobic Effect

(2012) Adam Biela et al.   JOURNAL OF MEDICINAL CHEMISTRY

Overview of theCCP4 suite and current developments

(2011) Martyn D. Winn et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Diarylpropionitrile (DPN) Enantiomers: Synthesis and Evaluation of Estrogen Receptor β-Selective Ligands

(2011) Vincent M. Carroll et al.   JOURNAL OF MEDICINAL CHEMISTRY

Higher-order correlated calculations based on fragment molecular orbital scheme

(2011) Yuji Mochizuki et al.   THEORETICAL CHEMISTRY ACCOUNTS

XDS

(2010) Wolfgang Kabsch   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Features and development ofCoot

(2010) P. Emsley et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Molecular replacement withMOLREP

(2009) Alexei Vagin et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Calorimetry and Thermodynamics in Drug Design

(2008) Jonathan B. Chaires   Annual Review of Biophysics

Do enthalpy and entropy distinguish first in class from best in class?

(2008) E FREIRE   DRUG DISCOVERY TODAY