The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding

The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition

(2015) Jindřich Fanfrlík et al.   ACS Chemical Biology

Chalcogen and Pnicogen Bonds in Complexes of Neutral Icosahedral and Bicapped Square-Antiprismatic Heteroboranes

(2015) Adam Pecina et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Dominant Role of Chalcogen Bonding in the Crystal Packing of 2D/3D Aromatics

(2014) Jindřich Fanfrlík et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Modulation of Aldose Reductase Inhibition by Halogen Bond Tuning

(2013) Jindřich Fanfrlík et al.   ACS Chemical Biology

Carborane-Based Carbonic Anhydrase Inhibitors

(2013) Jiří Brynda et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers

(2013) Kevin E. Riley et al.   JOURNAL OF MOLECULAR MODELING

Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches

(2013) Michal Kolář et al.   JOURNAL OF PHYSICAL CHEMISTRY B

QM/MM Calculations Reveal the Different Nature of the Interaction of Two Carborane-Based Sulfamide Inhibitors of Human Carbonic Anhydrase II

(2013) Adam Pecina et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study

(2013) P. Deepa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Definition of the halogen bond (IUPAC Recommendations 2013)

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

Structure and Dynamics of Dodecaborate Clusters in Water

(2012) Khadga Karki et al.   INORGANIC CHEMISTRY

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

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

Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

(2012) Kevin E. Riley et al.   JOURNAL OF MOLECULAR MODELING

Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53

(2012) Rainer Wilcken et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbaboranes as Pharmacophores: Properties, Synthesis, and Application Strategies

(2011) Matthias Scholz et al.   CHEMICAL REVIEWS

Boron in Drug Discovery: Carboranes as Unique Pharmacophores in Biologically Active Compounds

(2011) Fatiah Issa et al.   CHEMICAL REVIEWS

Halogen Bonding at the Active Sites of Human Cathepsin L and MEK1 Kinase: Efficient Interactions in Different Environments

(2011) Leo A. Hardegger et al.   ChemMedChem

Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine

(2011) Kevin E. Riley et al.   JOURNAL OF MOLECULAR MODELING

Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails

(2011) Petr Dobeš et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Boron Cluster-based Development of Potent Nonsecosteroidal Vitamin D Receptor Ligands: Direct Observation of Hydrophobic Interaction between Protein Surface and Carborane

(2011) Shinya Fujii et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions

(2010) Leo A. Hardegger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models

(2010) Raphael F. Ribeiro et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Interpretation of Protein/Ligand Crystal Structure using QM/MM Calculations: Case of HIV-1 Protease/Metallacarborane Complex

(2008) Jindřich Fanfrlík et al.   JOURNAL OF PHYSICAL CHEMISTRY B