A Reduced Generalized Force Field for Biological Halogen Bonds

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

(2020) Christian Devereux et al.   Journal of Chemical Theory and Computation

Hydrogen Bond Enhanced Halogen Bonds: A Synergistic Interaction in Chemistry and Biochemistry

(2019) Asia Marie S. Riel et al.   ACCOUNTS OF CHEMICAL RESEARCH

Increasing Enzyme Stability and Activity through Hydrogen Bond-Enhanced Halogen Bonds

(2018) Anna-Carin C. Carlsson et al.   BIOCHEMISTRY

Electrostatic Interactions in Protein Structure, Folding, Binding, and Condensation

(2018) Huan-Xiang Zhou et al.   CHEMICAL REVIEWS

The intramolecular hydrogen bonded–halogen bond: a new strategy for preorganization and enhanced binding

(2018) Asia Marie S. Riel et al.   Chemical Science

Halogen bonding in medicinal chemistry: from observation to prediction

(2017) Pui Shing Ho   Future Medicinal Chemistry

Do Halogen–Hydrogen Bond Donor Interactions Dominate the Favorable Contribution of Halogens to Ligand–Protein Binding?

(2017) Fang-Yu Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions

(2016) Ignacio Soteras Gutiérrez et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Computer-aided discovery of anti-HIV agents

(2016) William L. Jorgensen   BIOORGANIC & MEDICINAL CHEMISTRY

Exploring the (Very Flat) Potential Energy Landscape of R−Br⋅⋅⋅π Interactions with Accurate CCSD(T) and SAPT Techniques

(2016) Kevin E. Riley et al.   CHEMISTRY-A EUROPEAN JOURNAL

Extending Halogen-based Medicinal Chemistry to Proteins

(2016) Krystel El Hage et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

The evolution of drug design at Merck Research Laboratories

(2016) Frank K. Brown et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina

(2016) Mathew R. Koebel et al.   Journal of Cheminformatics

Evaluating the Potential of Halogen Bonding in Molecular Design: Automated Scaffold Decoration Using the New Scoring Function XBScore

(2015) Markus O. Zimmermann et al.   Journal of Chemical Information and Modeling

Polar Flattening and the Strength of Halogen Bonding

(2015) Robert Sedlak et al.   Journal of Chemical Theory and Computation

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

Computational Tools To Model Halogen Bonds in Medicinal Chemistry

(2015) Melissa Coates Ford et al.   JOURNAL OF MEDICINAL CHEMISTRY

Force Field Model of Periodic Trends in Biomolecular Halogen Bonds

(2014) Matthew R. Scholfield et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Enthalpy–Entropy Compensation in Biomolecular Halogen Bonds Measured in DNA Junctions

(2013) Megan Carter et al.   BIOCHEMISTRY

Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and Development

(2013) Zhijian Xu 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

Determining thermodynamic properties of molecular interactions from single crystal studies

(2013) Crystal M. Vander Zanden et al.   METHODS

Definition of the halogen bond (IUPAC Recommendations 2013)

(2013) Gautam R. Desiraju et al.   PURE AND APPLIED CHEMISTRY

Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds

(2012) Megan Carter et al.   Journal of Chemical Theory and Computation

On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds

(2012) Michal Kolář et al.   Journal of Chemical Theory and Computation

Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology

(2012) Rainer Wilcken et al.   JOURNAL OF MEDICINAL CHEMISTRY

AMBER Empirical Potential Describes the Geometry and Energy of Noncovalent Halogen Interactions Better than Advanced Semiempirical Quantum Mechanical Method PM6-DH2X

(2012) Mahmoud A. A. Ibrahim   JOURNAL OF PHYSICAL CHEMISTRY B

Halogen bonding (X-bonding): A biological perspective

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

Assaying the Energies of Biological Halogen Bonds

(2011) Megan Carter et al.   CRYSTAL GROWTH & DESIGN

Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors

(2011) Zhijian Xu et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Medicinal Chemist’s Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates

(2011) Stephen D. Roughley et al.   JOURNAL OF MEDICINAL CHEMISTRY

De Novo Enzyme Design Using Rosetta3

(2011) Florian Richter et al.   PLoS One

Halogen bonding: A lump–hole interaction

(2010) Keiamars Eskandari et al.   CHEMICAL PHYSICS LETTERS

Halogen Atoms in the Modern Medicinal Chemistry: Hints for the Drug Design

(2010) Marcelo Hernandes et al.   CURRENT DRUG TARGETS

Halogen bonds as orthogonal molecular interactions to hydrogen bonds

(2009) Andrea Regier Voth et al.   Nature Chemistry

Importance of systems biology in engineering microbes for biofuel production

(2008) Aindrila Mukhopadhyay et al.   CURRENT OPINION IN BIOTECHNOLOGY

Kemp elimination catalysts by computational enzyme design

(2008) Daniela Röthlisberger et al.   NATURE

De Novo Computational Design of Retro-Aldol Enzymes

(2008) L. Jiang et al.   SCIENCE