Extending Halogen-based Medicinal Chemistry to Proteins

Halogen bonds involved in binding of halogenated ligands by protein kinases

(2016) Jarosław Poznański et al.   ACTA BIOCHIMICA POLONICA

Contribution of TyrB26to the Function and Stability of Insulin

(2016) Vijay Pandyarajan et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations

(2016) Florent Hédin et al.   Journal of Chemical Information and Modeling

Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations

(2016) Krystel El Hage et al.   Journal of Chemical Theory and Computation

Higher-Resolution Structure of the Human Insulin Receptor Ectodomain: Multi-Modal Inclusion of the Insert Domain

(2016) Tristan I. Croll et al.   STRUCTURE

Molecular Dynamics Simulations of Insulin: Elucidating the Conformational Changes that Enable Its Binding

(2015) Anastasios Papaioannou et al.   PLoS One

Biophysical Optimization of a Therapeutic Protein by Nonstandard Mutagenesis

(2014) Vijay Pandyarajan et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Aromatic Anchor at an Invariant Hormone-Receptor Interface

(2014) Vijay Pandyarajan et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Could the “Janus-like” properties of the halobenzene CX bond (XCl, Br) be leveraged to enhance molecular recognition?

(2014) Krystel El Hage et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole

(2014) Michal Kolář et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Protective hinge in insulin opens to enable its receptor engagement

(2014) J. G. Menting et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

How IGF-1 activates its receptor

(2014) Jennifer M Kavran et al.   eLife

The insulin receptor changes conformation in unforeseen ways on ligand binding: Sharpening the picture of insulin receptor activation

(2013) Colin W. Ward et al.   BIOESSAYS

Deriving Static Atomic Multipoles from the Electrostatic Potential

(2013) Christian Kramer et al.   Journal of Chemical Information and Modeling

Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations

(2013) Tristan Bereau et al.   Journal of Chemical Theory and Computation

How insulin engages its primary binding site on the insulin receptor

(2013) John G. Menting et al.   NATURE

Halogen bonding and other σ-hole interactions: a perspective

(2013) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the Importance and Origin of Aromatic Interactions in Chemistry and Biodisciplines

(2012) Kevin E. Riley et al.   ACCOUNTS OF CHEMICAL RESEARCH

Design of Non-Standard Insulin Analogs for the Treatment of Diabetes Mellitus

(2012) V. Pandyarajan et al.   Current Diabetes Reports

Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents

(2012) William L. Jorgensen et al.   Journal of Chemical Theory and Computation

Evolution of multiple, mutually orthogonal prolyl-tRNA synthetase/tRNA pairs for unnatural amino acid mutagenesis in Escherichia coli

(2012) A. Chatterjee et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Halogen bonding (X-bonding): A biological perspective

(2012) Matthew R. Scholfield et al.   PROTEIN SCIENCE

Linking Crystallographic Model and Data Quality

(2012) P. A. Karplus et al.   SCIENCE

Commemorating Two Centuries of Iodine Research: An Interdisciplinary Overview of Current Research

(2011) Frithjof C. Küpper et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Conformational Dynamics of Insulin

(2011) Qing-Xin Hua et al.   Frontiers in Endocrinology

Integration, scaling, space-group assignment and post-refinement

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

PHENIX: a comprehensive Python-based system for macromolecular structure solution

(2010) Paul D. Adams et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Adding New Chemistries to the Genetic Code

(2010) Chang C. Liu et al.   Annual Review of Biochemistry

Comment: Evolutionary Roots of Iodine and Thyroid Hormones in Cell-Cell Signaling

(2010) L. O. Bjorn   INTEGRATIVE AND COMPARATIVE BIOLOGY

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

(2010) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Evidence for CCl/CBr⋅⋅⋅π Interactions as an Important Contribution to Protein-Ligand Binding Affinity

(2009) Hans Matter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enhancing the Activity of a Protein by Stereospecific Unfolding

(2009) Qing-xin Hua et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Decoding the Cryptic Active Conformation of a Protein by Synthetic Photoscanning

(2009) Bin Xu et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Halogen Bonding in Supramolecular Chemistry

(2008) Pierangelo Metrangolo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

(2007) Berk Hess   Journal of Chemical Theory and Computation