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Going clean: structure and dynamics of peptides in the gas phase and paths to solvation

Journal of physics. Condensed matter, 2015-12, Vol.27 (49), p.493002-493002

2015

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Photodissociation of Conformer-Selected Ubiquitin Ions Reveals Site-Specific Cis/Trans Isomerization of Proline Peptide Bonds

Journal of the American Chemical Society, 2014-07, Vol.136 (29), p.10308-10314

2014

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Benchmarking polarizable and non-polarizable force fields for Ca2+–peptides against a comprehensive QM dataset

The Journal of chemical physics, 2020-10, Vol.153 (14), p.144102-144102

2020

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The Structure of the Protonated Serine Octamer

Journal of the American Chemical Society, 2018-06, Vol.140 (24), p.7554-7560

2018

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Better force fields start with better data: A data set of cation dipeptide interactions

Scientific data, 2022-06, Vol.9 (1), p.327-327, Article 327

2022

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Mapping and classifying molecules from a high-throughput structural database

Journal of cheminformatics, 2017-02, Vol.9 (1), p.6-6, Article 6

2017

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How Cations Change Peptide Structure

Chemistry : a European journal, 2013-08, Vol.19 (34), p.11224-11234

2013

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von Willebrand factor is dimerized by protein disulfide isomerase

Blood, 2016-03, Vol.127 (9), p.1183-1191

2016

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H‑Bond Isomerization in Crystalline Cellulose IIII: Proton Hopping versus Hydroxyl Flip-Flop

ACS macro letters, 2016-01, Vol.5 (1), p.50-54

2016

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von Willebrand disease type 2A phenotypes IIC, IID and IIE: A day in the life of shear-stressed mutant von Willebrand factor

Thrombosis and haemostasis, 2014, Vol.112 (1), p.96-108

2014

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First-Principles Molecular Structure Search with a Genetic Algorithm

Journal of chemical information and modeling, 2015-11, Vol.55 (11), p.2338-2348

2015

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A novel calcium-binding site of von Willebrand factor A2 domain regulates its cleavage by ADAMTS13

Blood, 2011-04, Vol.117 (17), p.4623-4631

2011

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Assessing the Accuracy of Across-the-Scale Methods for Predicting Carbohydrate Conformational Energies for the Examples of Glucose and α‑Maltose

Journal of chemical theory and computation, 2016-12, Vol.12 (12), p.6157-6168

2016

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β/γ Motif to Mimic α-Helical Turns in Proteins

Chembiochem : a European journal of chemical biology, 2010-02, Vol.11 (3), p.335-339

2010

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About Underappreciated Yet Active Conformations of Thiourea Organocatalysts

Organic letters, 2017-08, Vol.19 (16), p.4199-4202

2017

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Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT

Physical chemistry chemical physics : PCCP, 2015-03, Vol.17 (11), p.7373-7385

2015

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The conformational space of a flexible amino acid at metallic surfaces

International journal of quantum chemistry, 2021-02, Vol.121 (3), p.n/a

2021

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Amide-to-Ester Substitution in Coiled Coils: The Effect of Removing Hydrogen Bonds on Protein Structure

Angewandte Chemie (International ed.), 2007-01, Vol.46 (41), p.7766-7769

2007

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NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany

Research Ideas and Outcomes, 2020-06, Vol.6, p.1078-100

2020

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Cover Image, Volume 121, Issue 3

International journal of quantum chemistry, 2021-02, Vol.121 (3)

2021

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System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields

Journal of chemical theory and computation, 2024-02, Vol.20 (3), p.1448-1464

2024

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Correction to About Underappreciated Yet Active Conformations of Thiourea Organocatalysts

Organic letters, 2017-10, Vol.19 (19), p.5496-5496

2017

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Conformations of Prolyl–Peptide Bonds in the Bradykinin 1–5 Fragment in Solution and in the Gas Phase

Journal of the American Chemical Society, 2016-07, Vol.138 (29), p.9224-9233

2016

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Impact of anion polarizability on ion pairing in microhydrated salt clusters

Chemical science (Cambridge), 2022-11, Vol.13 (44), p.13187-132

2022

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First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids

Scientific data, 2016-02, Vol.3 (1), p.160009-160009, Article 160009

2016

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Going clean: structure and dynamics of peptides in the gas phase and paths to solvation

Photodissociation of Conformer-Selected Ubiquitin Ions Reveals Site-Specific Cis/Trans Isomerization of Proline Peptide Bonds

Benchmarking polarizable and non-polarizable force fields for Ca2+–peptides against a comprehensive QM dataset

The Structure of the Protonated Serine Octamer

Better force fields start with better data: A data set of cation dipeptide interactions

Mapping and classifying molecules from a high-throughput structural database

How Cations Change Peptide Structure

von Willebrand factor is dimerized by protein disulfide isomerase

H‑Bond Isomerization in Crystalline Cellulose IIII: Proton Hopping versus Hydroxyl Flip-Flop

von Willebrand disease type 2A phenotypes IIC, IID and IIE: A day in the life of shear-stressed mutant von Willebrand factor

First-Principles Molecular Structure Search with a Genetic Algorithm

A novel calcium-binding site of von Willebrand factor A2 domain regulates its cleavage by ADAMTS13

Assessing the Accuracy of Across-the-Scale Methods for Predicting Carbohydrate Conformational Energies for the Examples of Glucose and α‑Maltose

β/γ Motif to Mimic α-Helical Turns in Proteins

About Underappreciated Yet Active Conformations of Thiourea Organocatalysts

Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT

The conformational space of a flexible amino acid at metallic surfaces

Amide-to-Ester Substitution in Coiled Coils: The Effect of Removing Hydrogen Bonds on Protein Structure

NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany

Cover Image, Volume 121, Issue 3

System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields

Correction to About Underappreciated Yet Active Conformations of Thiourea Organocatalysts

Conformations of Prolyl–Peptide Bonds in the Bradykinin 1–5 Fragment in Solution and in the Gas Phase

Impact of anion polarizability on ion pairing in microhydrated salt clusters

First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids

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