Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method

Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding

(2017) Yoshio Nishimoto et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Using the fragment molecular orbital method to investigate agonist–orexin-2 receptor interactions

(2016) Alexander Heifetz et al.   BIOCHEMICAL SOCIETY TRANSACTIONS

Guiding lead optimization with GPCR structure modeling and molecular dynamics

(2016) Alexander Heifetz et al.   CURRENT OPINION IN PHARMACOLOGY

The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model

(2016) Yoshio Nishimoto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

GPCR crystal structures: Medicinal chemistry in the pocket

(2015) Jeremy Shonberg et al.   BIOORGANIC & MEDICINAL CHEMISTRY

From G Protein-coupled Receptor Structure Resolution to Rational Drug Design

(2015) Ali Jazayeri et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR–Ligand Interactions

(2015) Alexander Heifetz et al.   Journal of Chemical Information and Modeling

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

(2014) Michael Gaus et al.   Journal of Chemical Theory and Computation

Structure of the human P2Y12 receptor in complex with an antithrombotic drug

(2014) Kaihua Zhang et al.   NATURE

Density functional tight binding: application to organic and biological molecules

(2013) Michael Gaus et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Structure of the human κ-opioid receptor in complex with JDTic

(2012) Huixian Wu et al.   NATURE

Exploring chemistry with the fragment molecular orbital method

(2012) Dmitri G. Fedorov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CH/π hydrogen bonds play a role in ligand recognition and equilibrium between active and inactive states of the β2 adrenergic receptor: An ab initio fragment molecular orbital (FMO) study

(2011) Tomonaga Ozawa et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Crystal structure of the β2 adrenergic receptor–Gs protein complex

(2011) Søren G. F. Rasmussen et al.   NATURE

Interaction of New, Very Potent Non-Nucleotide Antagonists with Arg256 of the Human Platelet P2Y12 Receptor

(2009) K. Hoffmann et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS