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pKa based protonation states and microspecies for protein–ligand docking

Journal of computer-aided molecular design, 2010-11, Vol.24 (11), p.935-942

2010

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A biophysical study with carbohydrate derivatives explains the molecular basis of monosaccharide selectivity of the Pseudomonas aeruginosa lectin LecB

PloS one, 2014-11, Vol.9 (11), p.e112822-e112822

2014

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Capturing time-dependent activation of genes and stress-response pathways using transcriptomics in iPSC-derived renal proximal tubule cells

Cell biology and toxicology, 2023-08, Vol.39 (4), p.1773-1793

2023

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Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant p53

Structure (London), 2015-12, Vol.23 (12), p.2246-2255

2015

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Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence

Journal of chemical theory and computation, 2012-04, Vol.8 (4), p.1480-1492

2012

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Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS

Journal of Chemical Information and Modeling, 2009-01, Vol.49 (1), p.84-96

2009

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Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions

Journal of chemical theory and computation, 2013-08, Vol.9 (8), p.3806-3815

2013

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Nanodiscs for INPHARMA NMR Characterization of GPCRs: Ligand Binding to the Human A2A Adenosine Receptor

Angewandte Chemie International Edition, 2017-05, Vol.56 (21), p.5750-5754

International ed. in English, 2017

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European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials

Journal of cheminformatics, 2022-08, Vol.14 (1), p.57-57, Article 57

2022

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Human Telomeric Quadruplex Conformations Studied by Pulsed EPR

Angewandte Chemie (International ed.), 2009-12, Vol.48 (51), p.9728-9730

2009

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Metadata Stewardship in Nanosafety Research: Community-Driven Organisation of Metadata Schemas to Support FAIR Nanoscience Data

Nanomaterials (Basel, Switzerland), 2020-10, Vol.10 (10), p.2033

2020

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Towards a qAOP framework for predictive toxicology - Linking data to decisions

Computational toxicology, 2022-02, Vol.21, p.100195, Article 100195

2022

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@TOME 3.0: Interfacing Protein Structure Modeling and Ligand Docking

Journal of molecular biology, 2024-09, Vol.436 (17), p.168704, Article 168704

2024

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Automated assignment of NMR chemical shifts based on a known structure and 4D spectra

Journal of biomolecular NMR, 2016-08, Vol.65 (3-4), p.217-236

2016

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New myxothiazols from the predatory bacterium Myxococcus fulvus

Journal of antibiotics, 2014-07, Vol.67 (7), p.519-525

2014

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Temporal transcriptomic alterations of cadmium exposed human iPSC-derived renal proximal tubule-like cells

Toxicology in vitro, 2021-10, Vol.76, p.105229, Article 105229

2021

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Ab initio quality properties for macromolecules using the ADMA approach

Journal of computational chemistry, 2003-12, Vol.24 (16), p.1980-1986

2003

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PLANTS: Application of Ant Colony Optimization to Structure-Based Drug Design

Ant Colony Optimization and Swarm Intelligence, 2006, p.247-258

2006

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Ab Initio-Quality Electrostatic Potentials for Proteins: An Application of the ADMA Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-12, Vol.106 (48), p.11791-11800

2002

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Predicting the Magnitude of σ‑Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery

Journal of chemical information and modeling, 2019-02, Vol.59 (2), p.636-643

2019

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Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein−Ligand Docking Results

Journal of Chemical Information and Modeling, 2009-06, Vol.49 (6), p.1535-1546

2009

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pK(a) based protonation states and microspecies for protein-ligand docking

Journal of computer-aided molecular design, 2010-11, Vol.24 (11), p.935-942

2010

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Scaffold Effects on Halogen Bonding Strength

Journal of chemical information and modeling, 2019-02, Vol.59 (2), p.885-894

2019

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Evaluation of the field-adapted ADMA approach : absolute and relative energies of crambin and derivatives

Physical chemistry chemical physics : PCCP, 2005-12, Vol.7 (24), p.4061-4069

2005

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NMR-Guided Molecular Docking of a Protein-Peptide Complex Based on Ant Colony Optimization

ChemMedChem, 2010-07, Vol.5 (7), p.1001-1006

2010

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pKa based protonation states and microspecies for protein–ligand docking

A biophysical study with carbohydrate derivatives explains the molecular basis of monosaccharide selectivity of the Pseudomonas aeruginosa lectin LecB

Capturing time-dependent activation of genes and stress-response pathways using transcriptomics in iPSC-derived renal proximal tubule cells

Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant p53

Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence

Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS

Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions

Nanodiscs for INPHARMA NMR Characterization of GPCRs: Ligand Binding to the Human A2A Adenosine Receptor

European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials

Human Telomeric Quadruplex Conformations Studied by Pulsed EPR

Metadata Stewardship in Nanosafety Research: Community-Driven Organisation of Metadata Schemas to Support FAIR Nanoscience Data

Towards a qAOP framework for predictive toxicology - Linking data to decisions

@TOME 3.0: Interfacing Protein Structure Modeling and Ligand Docking

Automated assignment of NMR chemical shifts based on a known structure and 4D spectra

New myxothiazols from the predatory bacterium Myxococcus fulvus

Temporal transcriptomic alterations of cadmium exposed human iPSC-derived renal proximal tubule-like cells

Ab initio quality properties for macromolecules using the ADMA approach

PLANTS: Application of Ant Colony Optimization to Structure-Based Drug Design

Ab Initio-Quality Electrostatic Potentials for Proteins: An Application of the ADMA Approach

Predicting the Magnitude of σ‑Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery

Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein−Ligand Docking Results

pK(a) based protonation states and microspecies for protein-ligand docking

Scaffold Effects on Halogen Bonding Strength

Evaluation of the field-adapted ADMA approach : absolute and relative energies of crambin and derivatives

NMR-Guided Molecular Docking of a Protein-Peptide Complex Based on Ant Colony Optimization

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