Molecular Recognition in Chemical and Biological Systems

Development of Redox-Switchable Resorcin[4]arene Cavitands

(2014) Igor Pochorovski et al.   ACCOUNTS OF CHEMICAL RESEARCH

Alzheimer's disease, enzyme targets and drug discovery struggles: From natural products to drug prototypes

(2014) Tiago Silva et al.   AGEING RESEARCH REVIEWS

Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD

(2014) Andrea Kunfermann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Iodide-Induced Shuttling of a Halogen- and Hydrogen-Bonding Two-Station Rotaxane

(2014) Antonio Caballero et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

An All-Halogen Bonding Rotaxane for Selective Sensing of Halides in Aqueous Media

(2014) Benjamin R. Mullaney et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cucurbit[7]uril⋅Guest Pair with an Attomolar Dissociation Constant

(2014) Liping Cao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Hydrophobic Effect Revisited-Studies with Supramolecular Complexes Imply High-Energy Water as a Noncovalent Driving Force

(2014) Frank Biedermann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Impact of protein and ligand impurities on ITC-derived protein–ligand thermodynamics

(2014) Stefan Grüner et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Structures and Properties of Molecular Torsion Balances to Decipher the Nature of Substituent Effects on the Aromatic Edge-to-Face Interaction

(2014) Haraldur Gardarsson et al.   CHEMISTRY-A EUROPEAN JOURNAL

Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors

(2014) Stefan G. Krimmer et al.   ChemMedChem

Resorcin[4]arene-Based Molecular Baskets and Water-Soluble Container Molecules: Synthesis and1H NMR Host-Guest Complexation Studies

(2014) Daniel Fankhauser et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Beyond Affinity: Enthalpy–Entropy Factorization Unravels Complexity of a Flat Structure–Activity Relationship for Inhibition of a tRNA-Modifying Enzyme

(2014) Manuel Neeb et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme

(2014) Manuel Neeb et al.   JOURNAL OF MEDICINAL CHEMISTRY

Influence of Neighboring Groups on the Thermodynamics of Hydrophobic Binding: An Added Complex Facet to the Hydrophobic Effect

(2014) Nader N. Nasief et al.   JOURNAL OF MEDICINAL CHEMISTRY

Medicinal Chemistry of Catechol O-Methyltransferase (COMT) Inhibitors and Their Therapeutic Utility

(2014) László E. Kiss et al.   JOURNAL OF MEDICINAL CHEMISTRY

Function, therapeutic potential and cell biology of BACE proteases: current status and future prospects

(2014) Robert Vassar et al.   JOURNAL OF NEUROCHEMISTRY

Pyrimidine-Fused Heterocyclic Frameworks Based on an N4-Arylcytosine Scaffold: Synthesis, Characterization, and PNA Oligomerization of the Fluorescent Cytosine Analogue 5,6-BenzopC

(2014) Mojmír Suchý et al.   JOURNAL OF ORGANIC CHEMISTRY

At What Chain Length Do Unbranched Alkanes Prefer Folded Conformations?

(2014) Jason N. Byrd et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Metal Hydrides Form Halogen Bonds: Measurement of Energetics of Binding

(2014) Dan A. Smith et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Alkyl Groups Fold to Fit within a Water-Soluble Cavitand

(2014) Kang-Da Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

New Insights into the Role of Water in Biological Function: Studying Solvated Biomolecules Using Terahertz Absorption Spectroscopy in Conjunction with Molecular Dynamics Simulations

(2014) Valeria Conti Nibali et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chromone-Fused Cytosine Analogues: Synthesis, Biological Activity, and Structure–Activity Relationship

(2014) Dhaval D. Haveliwala et al.   NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS

Halogen Bonding of (Iodoethynyl)benzene Derivatives in Solution

(2014) Oliver Dumele et al.   ORGANIC LETTERS

Preparation and Characterization of a Halogen-Bonded Shape-Persistent Chiral Alleno-acetylenic Inclusion Complex

(2014) Silvia Castro-Fernández et al.   ORGANIC LETTERS

Halogen-Bonding-Induced Hydrogen Transfer to C═N Bond with Hantzsch Ester

(2014) Wei He et al.   ORGANIC LETTERS

Current and emerging opportunities for molecular simulations in structure-based drug design

(2014) Julien Michel   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CH–π hydrogen bonds in biological macromolecules

(2014) Motohiro Nishio et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Plasmepsin Inhibitory Activity and Structure-Guided Optimization of a Potent Hydroxyethylamine-Based Antimalarial Hit

(2014) Kristaps Jaudzems et al.   ACS Medicinal Chemistry Letters

Crystal structures of IspF from Plasmodium falciparum and Burkholderia cenocepacia: comparisons inform antimicrobial drug target assessment

(2014) Patrick EF O’Rourke et al.   BMC STRUCTURAL BIOLOGY

Mapping the conformational space accessible to catechol-O-methyltransferase

(2014) Andreas Ehler et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

The Halogen Bond in the Design of Functional Supramolecular Materials: Recent Advances

(2013) Arri Priimagi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Biomedical and Biochemical Applications of Self-Assembled Metallacycles and Metallacages

(2013) Timothy R. Cook et al.   ACCOUNTS OF CHEMICAL RESEARCH

Aromatic Interactions

(2013) Marcey L. Waters   ACCOUNTS OF CHEMICAL RESEARCH

Launching Spiking Ligands into a Protein–Protein Interface: A Promising Strategy To Destabilize and Break Interface Formation in a tRNA Modifying Enzyme

(2013) Florian Immekus et al.   ACS Chemical Biology

High-affinity inhibitors ofZymomonas mobilistRNA–guanine transglycosylase through convergent optimization

(2013) Luzi Jakob Barandun et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Stepwise-Resolved Thermodynamics of Hydrophobic Self-Assembly

(2013) Alina Grego et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand

(2013) Matthew R. Lockett et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Catenane Assembled through a Single Charge-Assisted Halogen Bond

(2013) Lydia C. Gilday et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Organocatalysis by Neutral Multidentate Halogen-Bond Donors

(2013) Florian Kniep et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

125 Years of Chemistry in the Mirror of “Angewandte”

(2013) François Diederich   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dissecting the Hydrophobic Effect on the Molecular Level: The Role of Water, Enthalpy, and Entropy in Ligand Binding to Thermolysin

(2013) Adam Biela et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Entropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design

(2013) John D. Chodera et al.   Annual Review of Biophysics

Molecular Recognition and Ligand Association

(2013) Riccardo Baron et al.   Annual Review of Physical Chemistry

Cytidine derivatives as IspF inhibitors of Burkolderia pseudomallei

(2013) Zheng Zhang et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Efficient Stacking on Protein Amide Fragments

(2013) Michael Harder et al.   ChemMedChem

Optimization of Triazine Nitriles as Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-ray Crystal Structure Analysis with Human Cathepsin L

(2013) Veronika Ehmke et al.   ChemMedChem

Inhibition ofLeishmania infantumTrypanothione Reductase by Azole-Based Compounds: a Comparative Analysis with Its Physiological Substrate by X-ray Crystallography

(2013) Paola Baiocco et al.   ChemMedChem

Protein kinase inhibitors in the treatment of inflammatory and autoimmune diseases

(2013) H. Patterson et al.   CLINICAL AND EXPERIMENTAL IMMUNOLOGY

Druggability of the enzymes of the non-mevalonate-pathway

(2013) Tiziana Masini et al.   DRUG DISCOVERY TODAY

5-Substituted (1-Thiolan-2-yl)cytosines as Inhibitors ofA. aeolicusandE. coliIspE Kinases: Very Different Affinities to Similar Substrate-Binding Sites

(2013) Andri P. Schütz et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Imidazole- and Benzimidazole-Based Inhibitors of the Kinase IspE: Targeting the Substrate-Binding Site and the Triphosphate-Binding Loop of the ATP Site

(2013) Paolo Mombelli et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Is it the shape of the cavity, or the shape of the water in the cavity?

(2013) Phillip W. Snyder et al.   European Physical Journal-Special Topics

Fluorescent Nucleoside Analogs: Probes for Investigating Nucleic Acid Structure and Function

(2013) Arun A. Tanpure et al.   ISRAEL JOURNAL OF CHEMISTRY

Combining Solvent Thermodynamic Profiles with Functionality Maps of the Hsp90 Binding Site to Predict the Displacement of Water Molecules

(2013) Kamran Haider et al.   Journal of Chemical Information and Modeling

Flooding Enzymes: Quantifying the Contributions of Interstitial Water and Cavity Shape to Ligand Binding Using Extended Linear Response Free Energy Calculations

(2013) Katie L. Whalen et al.   Journal of Chemical Information and Modeling

Hydration Properties of Ligands and Drugs in Protein Binding Sites: Tightly-Bound, Bridging Water Molecules and Their Effects and Consequences on Molecular Design Strategies

(2013) Alfonso T. García-Sosa   Journal of Chemical Information and Modeling

Inhibition of Rhodesain as a Novel Therapeutic Modality for Human African Trypanosomiasis

(2013) Roberta Ettari et al.   JOURNAL OF MEDICINAL CHEMISTRY

On the Physical Nature of Halogen Bonds: A QTAIM Study

(2013) Olga A. Syzgantseva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interplay of Hydrogen Bonds and n→π* Interactions in Proteins

(2013) Gail J. Bartlett et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cucurbit[8]uril and Blue-Box: High-Energy Water Release Overwhelms Electrostatic Interactions

(2013) Frank Biedermann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Water Networks Contribute to Enthalpy/Entropy Compensation in Protein–Ligand Binding

(2013) Benjamin Breiten et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The pharmacology of novel oral anticoagulants

(2013) Tracy A. DeWald et al.   JOURNAL OF THROMBOSIS AND THROMBOLYSIS

How much do van der Waals dispersion forces contribute to molecular recognition in solution?

(2013) Lixu Yang et al.   Nature Chemistry

In search of new herbicidal inhibitors of the non-mevalonate pathway

(2013) Matthias Witschel et al.   PEST MANAGEMENT SCIENCE

Roles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related Cavities

(2013) Sarah Barelier et al.   PLoS One

Signatures ofn→π*interactions in proteins

(2013) Robert W. Newberry et al.   PROTEIN SCIENCE

Contributions of water transfer energy to protein-ligand association and dissociation barriers: Watermap analysis of a series of p38α MAP kinase inhibitors

(2013) Robert A. Pearlstein et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Definition of the halogen bond (IUPAC Recommendations 2013)

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

Nexus Between Protein–Ligand Affinity Rank-Ordering, Biophysical Approaches, and Drug Discovery

(2013) M. Ashley Spies   ACS Medicinal Chemistry Letters

Protein–Ligand Interactions: Thermodynamic Effects Associated with Increasing the Length of an Alkyl Chain

(2013) James M. Myslinski et al.   ACS Medicinal Chemistry Letters

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

(2013) Thomas D. Kühne et al.   Nature Communications

Pocket-Based Drug Design: Exploring Pocket Space

(2012) Xiliang Zheng et al.   AAPS Journal

The Cation−π Interaction

(2012) Dennis A. Dougherty   ACCOUNTS OF CHEMICAL RESEARCH

More Chemistry in Small Spaces

(2012) Dariush Ajami et al.   ACCOUNTS OF CHEMICAL RESEARCH

Catechol-O-methyltransferase in complex with substituted 3′-deoxyribose bisubstrate inhibitors

(2012) Manuel Ellermann et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Halogen Bonding versus Hydrogen Bonding in Driving Self-Assembly and Performance of Light-Responsive Supramolecular Polymers

(2012) Arri Priimagi et al.   ADVANCED FUNCTIONAL MATERIALS

The Last Globally Stable Extended Alkane

(2012) Nils O. B. Lüttschwager et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Self-Assembly of M24L48 Polyhedra Based on Empirical Prediction

(2012) Jens Bunzen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Supramolecular Encapsulation of Tetrahedrally Hydrated Guests in a Tetrahedron Host

(2012) Qi-Qiang Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Microbial and fungal protease inhibitors—current and potential applications

(2012) Jerica Sabotič et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Halogen bonding in solution

(2012) Máté Erdélyi   CHEMICAL SOCIETY REVIEWS

Building on architectural principles for three-dimensional metallosupramolecular construction

(2012) Maarten M. J. Smulders et al.   CHEMICAL SOCIETY REVIEWS

Halogen bonding in solution: thermodynamics and applications

(2012) Thomas M. Beale et al.   CHEMICAL SOCIETY REVIEWS

Potent Inhibitors of Malarial Aspartic Proteases, the Plasmepsins, by Hydroformylation of Substituted 7-Azanorbornenes

(2012) Valentina Aureggi et al.   CHEMISTRY-A EUROPEAN JOURNAL

From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters

(2012) Luzi Jakob Barandun et al.   CHEMISTRY-A EUROPEAN JOURNAL

Water Makes the Difference: Rearrangement of Water Solvation Layer Triggers Non-additivity of Functional Group Contributions in Protein-Ligand Binding

(2012) Adam Biela et al.   ChemMedChem

Halogen Bonding: Where We Are and Where We Are Going

(2012) Pierangelo Metrangolo et al.   CRYSTAL GROWTH & DESIGN

Exploring the Ribose Sub-Pocket of the Substrate-Binding Site in Escherichia coli IspE: Structure-Based Design, Synthesis, and Biological Evaluation of Cytosines and Cytosine Analogues

(2012) Andri P. Schütz et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

The influence of lipophilicity in drug discovery and design

(2012) John A Arnott et al.   Expert Opinion on Drug Discovery

Falcipain inhibitors as potential therapeutics for resistant strains of malaria: a patent review

(2012) Uttam Rajaram Mane et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions

(2012) Stefan Güssregen et al.   Journal of Chemical Information and Modeling

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

Free enthalpies of replacing water molecules in protein binding pockets

(2012) Sereina Riniker et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Using halogen bonds to address the protein backbone: a systematic evaluation

(2012) Rainer Wilcken et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Methyl Effects on Protein–Ligand Binding

(2012) Cheryl S. Leung et al.   JOURNAL OF MEDICINAL CHEMISTRY

Water Mediated Ligand Functional Group Cooperativity: The Contribution of a Methyl Group to Binding Affinity is Enhanced by a COO– Group Through Changes in the Structure and Thermodynamics of the Hydration Waters of Ligand–Thermolysin Complexes

(2012) Nader N. Nasief et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Rational Approaches to Improving Selectivity in Drug Design

(2012) David J. Huggins et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

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

Impact of Ligand and Protein Desolvation on Ligand Binding to the S1 Pocket of Thrombin

(2012) A. Biela et al.   JOURNAL OF MOLECULAR BIOLOGY

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

Intimate Interactions with Carbonyl Groups: Dipole–Dipole or n→π*?

(2012) Kimberli J. Kamer et al.   JOURNAL OF ORGANIC CHEMISTRY

Release of High-Energy Water as an Essential Driving Force for the High-Affinity Binding of Cucurbit[n]urils

(2012) Frank Biedermann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The structural biology of HIV-1: mechanistic and therapeutic insights

(2012) Alan Engelman et al.   NATURE REVIEWS MICROBIOLOGY

Tuning and predicting biological affinity: aryl nitriles as cysteine protease inhibitors

(2012) Veronika Ehmke et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

IspE Inhibitors Identified by a Combination of In Silico and In Vitro High-Throughput Screening

(2012) Naomi Tidten-Luksch et al.   PLoS One

The MEP pathway and the development of inhibitors as potential anti-infective agents

(2012) Ian Hale et al.   MedChemComm

Agrochemicals against Malaria, Sleeping Sickness, Leishmaniasis and Chagas Disease

(2012) Matthias Witschel et al.   PLoS Neglected Tropical Diseases

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

(2012) Lando P. Wolters et al.   ChemistryOpen

Ditopic Ion Transport Systems: Anion-π Interactions and Halogen Bonds at Work

(2011) Andreas Vargas Jentzsch et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Oral, Direct Thrombin and Factor Xa Inhibitors: The Replacement for Warfarin, Leeches, and Pig Intestines?

(2011) Alexander Straub et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Inhibitors of the Herbicidal Target IspD: Allosteric Site Binding

(2011) Matthias C. Witschel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Halogen-Bond-Induced Activation of a Carbon-Heteroatom Bond

(2011) Sebastian M. Walter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

5-Hydroxymethylcytosine, the Sixth Base of the Genome

(2011) Martin Münzel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Aromatic Rings in Chemical and Biological Recognition: Energetics and Structures

(2011) Laura M. Salonen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Evolution of Protein Kinase Inhibitors from Antagonists to Agonists of Cellular Signaling

(2011) Arvin C. Dar et al.   Annual Review of Biochemistry

Structural studies of vacuolar plasmepsins

(2011) Prasenjit Bhaumik et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent

(2011) Yoshiaki Isshiki et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Biochemistry of the non-mevalonate isoprenoid pathway

(2011) Tobias Gräwert et al.   CELLULAR AND MOLECULAR LIFE SCIENCES

Cycloalkane and Alicyclic Heterocycle Complexation by New Switchable Resorcin[4]arene-Based Container Molecules: NMR and ITC Binding Studies

(2011) Jens Hornung et al.   CHEMISTRY-A EUROPEAN JOURNAL

Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors

(2011) Manuel Ellermann et al.   CHEMISTRY-A EUROPEAN JOURNAL

Molecular Recognition at the Active Site of Factor Xa: Cation-π Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water

(2011) Laura M. Salonen et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Falcipains, Plasmodium falciparum Cysteine Proteases as Key Drug Targets Against Malaria

(2011) C. Teixeira et al.   CURRENT MEDICINAL CHEMISTRY

Crystal structure of 4-diphosphocytidyl-2-C-methyl-d-erythritol kinase (IspE) from Mycobacterium tuberculosis

(2011) Shan Shan et al.   FASEB JOURNAL

Fluorophore-Functionalized and Top-Covered Resorcin[4]arene Cavitands

(2011) Igor Pochorovski et al.   ISRAEL JOURNAL OF CHEMISTRY

Deep Inside Cucurbiturils: Physical Properties and Volumes of their Inner Cavity Determine the Hydrophobic Driving Force for Host-Guest Complexation

(2011) Werner M. Nau et al.   ISRAEL JOURNAL OF CHEMISTRY

Rationalizing Tight Ligand Binding through Cooperative Interaction Networks

(2011) Bernd Kuhn et al.   Journal of Chemical Information and Modeling

Synthesis and evaluation of substrate analogue inhibitors of trypanothione reductase

(2011) Michael H. Duyzend et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Progress in Structure Based Drug Design for G Protein-Coupled Receptors

(2011) Miles Congreve et al.   JOURNAL OF MEDICINAL CHEMISTRY

Dihydroquinazolines as a Novel Class of Trypanosoma brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of their Binding Mode by Protein Crystallography

(2011) Stephen Patterson et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Looking at the proteases from a simple perspective

(2011) Helena C. Castro et al.   JOURNAL OF MOLECULAR RECOGNITION

Developing β-secretase inhibitors for treatment of Alzheimer’s disease

(2011) Arun K. Ghosh et al.   JOURNAL OF NEUROCHEMISTRY

New Ultrahigh Affinity Host−Guest Complexes of Cucurbit[7]uril with Bicyclo[2.2.2]octane and Adamantane Guests: Thermodynamic Analysis and Evaluation of M2 Affinity Calculations

(2011) Sarvin Moghaddam et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An AAAA–DDDD quadruple hydrogen-bond array

(2011) Barry A. Blight et al.   Nature Chemistry

Novel therapeutic targets for the treatment of heart failure

(2011) Juan Tamargo et al.   NATURE REVIEWS DRUG DISCOVERY

Substituent effects in halogen bonding complexes between aromatic donors and acceptors: a comprehensive ab initio study

(2011) Antonio Bauzá et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase

(2011) P. W. Snyder et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ligand binding to protein-binding pockets with wet and dry regions

(2011) L. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Signature of n→π* interactions in α-helices

(2011) Amit Choudhary et al.   PROTEIN SCIENCE

Structural Basis for the Regulation of Cysteine-Protease Activity by a New Class of Protease Inhibitors in Plasmodium

(2011) Guido Hansen et al.   STRUCTURE

Peptidomimetic nitriles as selective inhibitors for the malarial cysteine protease falcipain-2

(2011) Veronika Ehmke et al.   MedChemComm

Cucurbituril chemistry: a tale of supramolecular success

(2011) Eric Masson et al.   RSC Advances

A triclinic crystal form ofEscherichia coli4-diphosphocytidyl-2C-methyl-D-erythritol kinase and reassessment of the quaternary structure

(2010) Justyna Kalinowska-Tłuścik et al.   Acta Crystallographica Section F-Structural Biology and Crystallization Communications

A Tridentate Halogen-Bonding Receptor for Tight Binding of Halide Anions

(2010) Mohammed G. Sarwar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions

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

Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: Binding of phosphonamidate to the S1'-pocket of thermolysin

(2010) L. Englert et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Discovery of a factor Xa inhibitor (3R,4R)-1-(2,2-difluoro-ethyl)-pyrrolidine-3,4-dicarboxylic acid 3-[(5-chloro-pyridin-2-yl)-amide] 4-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenyl]-amide} as a clinical candidate

(2010) Lilli Anselm et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Halogen Bonds Form the Basis for Selective P-TEFb Inhibition by DRB

(2010) Sonja Baumli et al.   CHEMISTRY & BIOLOGY

Thiazolopyrimidine Inhibitors of 2-Methylerythritol 2,4-Cyclodiphosphate Synthase (IspF) from Mycobacterium tuberculosis and Plasmodium falciparum

(2010) Julie G. Geist et al.   ChemMedChem

Potent and Selective Inhibition of Cysteine Proteases fromPlasmodium falciparumandTrypanosoma brucei

(2010) Veronika Ehmke et al.   ChemMedChem

Improved Inhibitors of Trypanothione Reductase by Combination of Motifs: Synthesis, Inhibitory Potency, Binding Mode, and Antiprotozoal Activities

(2010) Christian Eberle et al.   ChemMedChem

Development and boundaries in the field of supramolecular synthons

(2010) Klaus Merz et al.   CRYSTENGCOMM

The Role of Water Molecules in Computational Drug Design

(2010) Stephanie de Beer et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Enantiomerically Pure and Highly Substituted Alicyclic α,α-Difluoro Ketones: Potential Inhibitors for Malarial Aspartic Proteases, the Plasmepsins

(2010) Christoph Fäh et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

How Can Hydrophobic Association Be Enthalpy Driven?

(2010) Piotr Setny et al.   Journal of Chemical Theory and Computation

From basic research to clinical development of MEK1/2 inhibitors for cancer therapy

(2010) Christophe Frémin et al.   Journal of Hematology & Oncology

Oxetanes in Drug Discovery: Structural and Synthetic Insights

(2010) Georg Wuitschik et al.   JOURNAL OF MEDICINAL CHEMISTRY

Direct Renin Inhibitors as a New Therapy for Hypertension

(2010) Randy L. Webb et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Shape and Medicinal Chemistry: A Perspective

(2010) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Medicinal Chemist’s Guide to Molecular Interactions

(2010) Caterina Bissantz et al.   JOURNAL OF MEDICINAL CHEMISTRY

On the nature of halogen bond – The Kohn–Sham molecular orbital approach

(2010) Marcin Palusiak   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Optimal π-Stacking Interaction Energies in Parallel-Displaced Aryl/Aryl Dimers are Predicted by the Dimer Heavy Atom Count

(2010) John M. Sanders   JOURNAL OF PHYSICAL CHEMISTRY A

External and Internal Guest Binding of a Highly Charged Supramolecular Host in Water: Deconvoluting the Very Different Thermodynamics

(2010) Carmelo Sgarlata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhancement of Anion Recognition Exhibited by a Halogen-Bonding Rotaxane Host System

(2010) Nathan L. Kilah et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Supramolecular Balance: Using Cooperativity To Amplify Weak Interactions

(2010) Mihaela Roman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Water in Cavity−Ligand Recognition

(2010) Riccardo Baron et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermodynamics of Halogen Bonding in Solution: Substituent, Structural, and Solvent Effects

(2010) Mohammed G. Sarwar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design

(2010) Yunxiang Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

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

Fluorescent nucleic acid base analogues

(2010) L. Marcus Wilhelmsson   QUARTERLY REVIEWS OF BIOPHYSICS

Molecular Signals of Epigenetic States

(2010) Roberto Bonasio et al.   SCIENCE

Epigenetic Reprogramming in Plant and Animal Development

(2010) Suhua Feng et al.   SCIENCE

Crystal Structures of TbCatB and Rhodesain, Potential Chemotherapeutic Targets and Major Cysteine Proteases of Trypanosoma brucei

(2010) Iain D. Kerr et al.   PLoS Neglected Tropical Diseases

Molecular Behavior in Small Spaces

(2009) Julius Rebek   ACCOUNTS OF CHEMICAL RESEARCH

Molecular Recognition at the Active Site of Catechol-O-Methyltransferase: Energetically Favorable Replacement of a Water Molecule Imported by a Bisubstrate Inhibitor

(2009) Manuel Ellermann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Functional Molecular Flasks: New Properties and Reactions within Discrete, Self-Assembled Hosts

(2009) Michito Yoshizawa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Binding Mechanisms in Supramolecular Complexes

(2009) Hans-Jörg Schneider   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Fifteen years of HIV Protease Inhibitors: raising the barrier to resistance

(2009) Annemarie M.J. Wensing et al.   ANTIVIRAL RESEARCH

Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors

(2009) Thierry O. Fischmann et al.   BIOCHEMISTRY

Rapid assessment of a novel series of selective CB2 agonists using parallel synthesis protocols: A Lipophilic Efficiency (LipE) analysis

(2009) Thomas Ryckmans et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Crystal Structure Analysis and in Silico pKa Calculations Suggest Strong pKa Shifts of Ligands as Driving Force for High-Affinity Binding to TGT

(2009) Tina Ritschel et al.   CHEMBIOCHEM

Non-covalent interactions between iodo-perfluorocarbons and hydrogen bond acceptors

(2009) Rafel Cabot et al.   CHEMICAL COMMUNICATIONS

Self-association based on orthogonal CO⋯CO interactions in the solid and liquid state

(2009) Christoph Fäh et al.   CHEMICAL COMMUNICATIONS

High-Affinity Inhibitors of tRNA-Guanine Transglycosylase Replacing the Function of a Structural Water Cluster

(2009) Philipp C. Kohler et al.   CHEMISTRY-A EUROPEAN JOURNAL

Synthesis and Evaluation of 1-(1-(Benzo[b]thiophen-2-yl)cyclohexyl)piperidine (BTCP) Analogues as Inhibitors of Trypanothione Reductase

(2009) Stephen Patterson et al.   ChemMedChem

How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase

(2009) Tina Ritschel et al.   ChemMedChem

Synthesis, Inhibition Potency, Binding Mode, and Antiprotozoal Activities of Fluorescent Inhibitors of Trypanothione Reductase Based on Mepacrine-Conjugated Diaryl Sulfide Scaffolds

(2009) Christian Eberle et al.   ChemMedChem

Improved Tricyclic Inhibitors of Trypanothione Reductase by Screening and Chemical Synthesis

(2009) John L. Richardson et al.   ChemMedChem

Synthesis ofexo-3-Amino-7-azabicyclo[2.2.1]heptanes as a Class of Malarial Aspartic Protease Inhibitors: Exploration of Two Binding Pockets

(2009) Martina Zürcher et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Vinyl Sulfones as Antiparasitic Agents and a Structural Basis for Drug Design

(2009) Iain D. Kerr et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

A Structure-Based Approach to Ligand Discovery for 2C-Methyl-d-erythritol-2,4-cyclodiphosphate Synthase: A Target for Antimicrobial Therapy†

(2009) Nicola L. Ramsden et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structures of Falcipain-2 and Falcipain-3 Bound to Small Molecule Inhibitors: Implications for Substrate Specificity‡

(2009) Iain D. Kerr et al.   JOURNAL OF MEDICINAL CHEMISTRY

Neglected Tropical Diseases: Multi-Target-Directed Ligands in the Search for Novel Lead Candidates againstTrypanosomaandLeishmania

(2009) Andrea Cavalli et al.   JOURNAL OF MEDICINAL CHEMISTRY

Halogen BondingA Novel Interaction for Rational Drug Design?

(2009) Yunxiang Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Energetics of Displacing Water Molecules from Protein Binding Sites: Consequences for Ligand Optimization

(2009) Julien Michel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nature of Amide Carbonyl−Carbonyl Interactions in Proteins

(2009) Amit Choudhary et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Halogen bonds as orthogonal molecular interactions to hydrogen bonds

(2009) Andrea Regier Voth et al.   Nature Chemistry

New organofluorine building blocks: inhibition of the malarial aspartic proteases plasmepsin II and IV by alicyclic α,α-difluoroketone hydrates

(2009) Christoph Fäh et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Spirocyclic Oxetanes: Synthesis and Properties

(2008) Georg Wuitschik et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Halogen Bonding in Supramolecular Chemistry

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

Cation-π Interactions at the Active Site of Factor Xa: Dramatic Enhancement upon Stepwise N-Alkylation of Ammonium Ions

(2008) Laura M. Salonen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Beyond the MEK-pocket: Can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?

(2008) Haile Tecle et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Carbonic Anhydrase as a Model for Biophysical and Physical-Organic Studies of Proteins and Protein−Ligand Binding

(2008) Vijay M. Krishnamurthy et al.   CHEMICAL REVIEWS

Limitations and lessons in the use of X-ray structural information in drug design

(2008) A DAVIS et al.   DRUG DISCOVERY TODAY

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

(2008) E FREIRE   DRUG DISCOVERY TODAY

Recent initiatives and strategies to developing new drugs for tropical parasitic diseases

(2008) Conor R Caffrey et al.   Expert Opinion on Drug Discovery

Characterization of Aquifex aeolicus 4-diphosphocytidyl-2C-methyl-d-erythritol kinase - ligand recognition in a template for antimicrobial drug discovery

(2008) Tanja Sgraja et al.   FEBS Journal

Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis

(2008) Ken A. Brameld et al.   Journal of Chemical Information and Modeling

Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses

(2008) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone

(2008) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Exploiting Ordered Waters in Molecular Docking

(2008) Niu Huang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

(2008) Charles H. Reynolds et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Drug Design: Exploring the Proper Filling of Apolar Pockets at Enzyme Active Sites

(2008) Martina Zürcher et al.   JOURNAL OF ORGANIC CHEMISTRY

Metal Fluorides Form Strong Hydrogen Bonds and Halogen Bonds: Measuring Interaction Enthalpies and Entropies in Solution

(2008) Stefano Libri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Aliskiren: the first renin inhibitor for clinical treatment

(2008) Chris Jensen et al.   NATURE REVIEWS DRUG DISCOVERY

Inhibitors of the kinase IspE: structure–activity relationships and co-crystal structure analysis

(2008) Anna K. H. Hirsch et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Diaryl sulfide-based inhibitors of trypanothione reductase: inhibition potency, revised binding mode and antiprotozoal activities

(2008) Bernhard Stump et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Orthogonal dipolar interactions between amide carbonyl groups

(2008) F. R. Fischer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Transcription Regulation Through Promoter-Proximal Pausing of RNA Polymerase II

(2008) L. J. Core et al.   SCIENCE

Reversibly controllable guest binding in precisely defined cavities: selectivity, induced fit, and switching in novel resorcin[4]arene-based container molecules

(2008) Thomas Gottschalk et al.   TETRAHEDRON

Selective Detection of 5-Methylcytosine Sites in DNA

(2007) Sébastian Bareyt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Water as an Active Constituent in Cell Biology

(2007) Philip Ball   CHEMICAL REVIEWS

Exploring the Flap Pocket of the Antimalarial Target Plasmepsin II: The “55 % Rule” Applied to Enzymes

(2007) Martina Zürcher et al.   ChemMedChem

Synthesis and Characterization of Cytidine Derivatives that Inhibit the Kinase IspE of the Non-Mevalonate Pathway for Isoprenoid Biosynthesis

(2007) Christine M. Crane et al.   ChemMedChem

Novel Inhibitor for Prolyl Tripeptidyl Aminopeptidase from Porphyromonas gingivalis and Details of Substrate-recognition Mechanism

(2007) Yue Xu et al.   JOURNAL OF MOLECULAR BIOLOGY