Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands?

Crystal-field effects inL-homoserine: multipolesversusquantum chemistry

(2012) B. Dittrich et al.   ACTA CRYSTALLOGRAPHICA SECTION A

The Significance of Ionic Bonding in Sulfur Dioxide: Bond Orders from X-ray Diffraction Data

(2012) Simon Grabowsky et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A comparison of electron density from Hirshfeld-atom refinement, X-ray wavefunction refinement and multipole refinement on three urea derivatives

(2012) Lilianna Chęcińska et al.   CRYSTENGCOMM

Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study

(2012) Anna Zakrzewska et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Meaningful Structural Descriptors from Charge Density

(2011) Dietmar Stalke    CHEMISTRY-A EUROPEAN JOURNAL

Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates

(2011) Wenlan Liu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of Electron-Withdrawing Substituents on the Epoxide Ring: An Experimental and Theoretical Electron Density Analysis of a Series of Epoxide Derivatives

(2011) Simon Grabowsky et al.   JOURNAL OF ORGANIC CHEMISTRY

Reactivity Differences between α,β-Unsaturated Carbonyls and Hydrazones Investigated by Experimental and Theoretical Electron Density and Electron Localizability Analyses

(2011) Simon Grabowsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and Theoretical Charge Density Studies at Subatomic Resolution

(2011) A. Fischer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Aziridine-2,3-Dicarboxylate-Based Cysteine Cathepsin Inhibitors Induce Cell Death in Leishmania major Associated with Accumulation of Debris in Autophagy-Related Lysosome-Like Vacuoles

(2010) U. Schurigt et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

The Electron Localizability Indicator from X-Ray Diffraction Data-A First Application to a Series of Epoxide Derivatives

(2010) Simon Grabowsky et al.   CHEMISTRY-A EUROPEAN JOURNAL

New cis-Configured Aziridine-2-carboxylates as Aspartic Acid Protease Inhibitors

(2010) Christian Büchold et al.   ChemMedChem

First Experimental Characterization of a Non-nuclear Attractor in a Dimeric Magnesium(I) Compound

(2010) James A. Platts et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Transferability and reproducibility in electron-density studies – bond-topological and atomic properties of tripeptides of the typeL-alanyl-X-L-alanine

(2009) Simon Grabowsky et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Carbanion or Amide? First Charge Density Study of Parent 2-Picolyllithium

(2009) Holger Ott et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Resonance Structures and Electron Density Analysis

(2009) Piero Macchi   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Origin of the Reactivity Differences of Substituted Aziridines: CN vs CC Bond Breakages

(2009) Alexander Paasche et al.   JOURNAL OF ORGANIC CHEMISTRY

Electron Densities of Three B12Vitamins

(2009) Stefan Mebs et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Interpretation of the Source Function

(2009) Louis J. Farrugia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Environmental Effects on Charge Densities of Biologically Active Molecules: Do Molecule Crystal Environments Indeed Approximate Protein Surroundings?

(2009) Milena Mladenovic et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Rational Design of Improved Aziridine-Based Inhibitors of Cysteine Proteases

(2009) Verena Buback et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The maximum entropy method in accurate charge-density studies

(2009) Sander van Smaalen et al.   PHYSICA SCRIPTA

X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations

(2008) Dylan Jayatilaka et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Foundations of residual-density analysis

(2008) Kathrin Meindl et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data

(2008) Christian B. Hübschle et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Hirshfeld surface analysis

(2008) Mark A. Spackman et al.   CRYSTENGCOMM

Direct Space Decomposition of ELI-D: Interplay of Charge Density and Pair-Volume Function for Different Bonding Situations

(2008) Frank R. Wagner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomistic Insights into the Inhibition of Cysteine Proteases:  First QM/MM Calculations Clarifying the Regiospecificity and the Inhibition Potency of Epoxide- and Aziridine-Based Inhibitors

(2008) Milena Mladenovic et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Stereoselectivity of Epoxide-Based Inhibitors

(2008) Milena Mladenovic et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Origin of the Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical Study

(2008) Milena Mladenovic et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure/Reactivity Studies on an α-Lithiated Benzylsilane: Chemical Interpretation of Experimental Charge Density

(2008) Holger Ott et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A comparative study on the experimentally derived electron densities of three protease inhibitor model compounds

(2008) Simon Grabowsky et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Electron density of a new EGFR Tyrokinase-inhibitor at 100 K, consideration of different models

(2008) Stefan Mebs et al.   Zeitschrift fur Kristallographie-Crystalline Materials

Cis-Configured Aziridines Are New Pseudo-Irreversible Dual-Mode Inhibitors ofCandida albicans Secreted Aspartic Protease 2

(2007) Björn Degel et al.   ChemMedChem