C. Baldauf

发表

A Modular Framework for the Evaluation of Population-Based Algorithms for Molecular Docking

D. Merkle, René Meier, C. Baldauf, 2008 .

M. Scheffler, V. Blum, K. Pagel, 2013, Chemistry.

Kinetically Trapped Liquid-State Conformers of a Sodiated Model Peptide Observed in the Gas Phase.

C. Baldauf, Markus Schneider, T. Rizzo, 2017, The journal of physical chemistry. A.

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.

Mariana Rossi, Matthias Scheffler, Volker Blum, 2015, Physical chemistry chemical physics : PCCP.

Helix formation in α,γ- and β,γ-hybrid peptides : Theoretical insights into mimicry of α- and β-peptides

C. Baldauf, H. Hofmann, R. Günther, 2006 .

Theoretical prediction of the basic helix types in α,β‐hybrid peptides

C. Baldauf, H. Hofmann, R. Günther, 2006 .

The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation.

Adam Pecina, Martin Lepšík, Jindřich Fanfrlík, 2016, Chemical communications.

Autoregulation of von Willebrand factor function by a disulfide bond switch

Kristina M. Cook, F. Gräter, C. Baldauf, 2018, Science Advances.

The conformational space of a flexible amino acid at metallic surfaces

C. Baldauf, M. Rossi, Dmitrii Maksimov, 2020, International Journal of Quantum Chemistry.

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

C. Baldauf, M. Rossi, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

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

C. Lim, D. Salahub, C. Baldauf, 2020, The Journal of chemical physics.

Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead

V. Blum, C. Baldauf, M. Ropo, 2016, Scientific Reports.

Force-sensitive autoinhibition of the von Willebrand factor is mediated by interdomain interactions.

F. Gräter, C. Baldauf, P. Hinterdorfer, 2015, Biophysical journal.

Ab initio MO Theory – An Important Tool in Foldamer Research: Prediction of Helices in Oligomers of omega-Amino Acids

C. Baldauf, H. Hofmann, 2012 .

Conformational properties of sulfonamido peptides

C. Baldauf, H. Hofmann, R. Günther, 2004 .

About Underappreciated Yet Active Conformations of Thiourea Organocatalysts.

C. Baldauf, S. Hecht, A. Supady, 2017, Organic letters.

Mutation G1629E Increases von Willebrand Factor Cleavage via a Cooperative Destabilization Mechanism.

F. Gräter, C. Baldauf, J. Rädler, 2017, Biophysical journal.

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

Markus Schneider, Volker Blum, Matti Ropo, 2015, Scientific Data.

Energy/structure database of all proteinogenic amino acids and dipeptides without and with divalent cations

Volker Blum, Matti Ropo, V. Blum, 2015 .

Synthesis and structure of alpha/delta-hybrid peptides--access to novel helix patterns in foldamers.

C. Baldauf, H. Hofmann, K. Ramakrishna, 2009, Chemistry.

Mixed helices--a general folding pattern in homologous peptides?

C. Baldauf, H. Hofmann, R. Günther, 2004, Angewandte Chemie.

Helix formation and folding in γ-peptides and their vinylogues

C. Baldauf, H. Hofmann, R. Günther, 2003 .

Helices in peptoids of α- and β-peptides

C. Baldauf, H. Hofmann, R. Günther, 2006 .

Control of helix formation in vinylogous gamma-peptides by (E)- and (Z)-double bonds: a way to ion channels and monomolecular nanotubes.

C. Baldauf, H. Hofmann, R. Günther, 2005, The Journal of organic chemistry.

Side‐chain control of folding of the homologous α‐, β‐, and γ‐peptides into “mixed” helices (β‐helices)

C. Baldauf, H. Hofmann, R. Günther, 2005 .

δ-Peptides and δ-Amino Acids as Tools for Peptide Structure DesignA Theoretical Study

C. Baldauf, H. Hofmann, R. Günther, 2004 .

Helix Formation in α/β-, α/γ-, and β/γ-Hybrid Peptides

C. Baldauf, H. Hofmann, R. Günther, 2006 .

Native like helices in a specially designed β peptide in the gas phase.

M. Scheffler, V. Blum, K. Pagel, 2015, Physical chemistry chemical physics : PCCP.

δ‐Peptides and δ‐Amino Acids as Tools for Peptide Structure Design — A Theoretical Study.

C. Baldauf, H. Hofmann, R. Guenther, 2004 .

A systematic study of fundamentals in α-helical coiled coil mimicry by alternating sequences of β- and γ-amino acids

C. Baldauf, B. Koksch, C. D. Cadicamo, 2011, Amino Acids.

An unusual interstrand H-bond stabilizes the heteroassembly of helical αβγ-chimeras with natural peptides.

Gerhard Wolber, Jérémie Mortier, Beate Koksch, 2014, ACS chemical biology.

Helix Formation in r , γ-and â , γ-Hybrid Peptides : Theoretical Insights into Mimicry of rand â-Peptides

C. Baldauf, H. Hofmann, R. Günther, 2022 .

Energetics, structures, vibrational frequencies, VA, VCD and Raman intensities ofLeuE

C. Baldauf, K. Jalkanen, Zijing Lin, 2017 .

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

Michael Z. Kamrath, C. Baldauf, T. Rizzo, 2016, Journal of the American Chemical Society.

Amide-to-ester substitution in coiled coils: the effect of removing hydrogen bonds on protein structure.

M. Pisabarro, F. Albericio, C. Baldauf, 2007, Angewandte Chemie.

Probing chirality recognition of protonated glutamic acid dimers by gas-phase vibrational spectroscopy and first-principles simulations.

C. Baldauf, Markus Schneider, O. Dopfer, 2018, Physical chemistry chemical physics : PCCP.

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

C. Baldauf, Mateusz Marianski, Pan Chen, 2016, ACS macro letters.

Assessing the stability of alanine-based helices by conformer-selective IR spectroscopy.

K. Pagel, C. Baldauf, Stephan Warnke, 2016, Physical chemistry chemical physics : PCCP.

von Willebrand Factor Directly Interacts With DNA From Neutrophil Extracellular Traps

Camilo Aponte-Santamaría, Volker Huck, Christian Gorzelanny, 2014, Arteriosclerosis, thrombosis, and vascular biology.

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

Markus Schneider, Adriana Supady, Teresa Ingram, 2016, Journal of chemical theory and computation.

Relative energetics of acetyl-histidine protomers with and without Zn2+ and a benchmark of energy methods

C. Baldauf, Markus Schneider, 2018, 1810.10596.

Photodissociation of conformer-selected ubiquitin ions reveals site-specific cis/trans isomerization of proline peptide bonds.

K. Pagel, C. Baldauf, M. Bowers, 2014, Journal of the American Chemical Society.

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

F. Gräter, C. Baldauf, C. Aponte-Santamaría, 2014, Thrombosis and Haemostasis.

ParaDockS: A Framework for Molecular Docking with Population-Based Metaheuristics

René Meier, Wolfgang Sippl, Martin Pippel, 2010, J. Chem. Inf. Model..

von Willebrand factor is dimerized by protein disulfide isomerase.

F. Gräter, C. Baldauf, J. Rädler, 2016, Blood.

Mutual A domain interactions in the force sensing protein von Willebrand factor.

R. Tampé, F. Gräter, C. Baldauf, 2017, Journal of structural biology.

Single molecule force spectroscopy data and BD- and MD simulations on the blood protein von Willebrand factor

R. Tampé, F. Gräter, C. Baldauf, 2016, Data in brief.

Mechanosensitive Von Willebrand Factor Protein-Protein Interactions Regulate Hemostasis

F. Gräter, C. Baldauf, P. Hinterdorfer, 2015 .

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

Jianping Ding, T. Springer, F. Gräter, 2011, Blood.

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

Jianping Ding, T. Springer, C. Baldauf, 2011 .

Identification of the key residue of calcitonin gene related peptide (CGRP) 27-37 to obtain antagonists with picomolar affinity at the CGRP receptor.

C. Baldauf, A. Beck‐Sickinger, M. Lang, 2006, Journal of medicinal chemistry.

Mapping and classifying molecules from a high-throughput structural database

Michele Ceriotti, Carsten Baldauf, Sandip De, 2016, Journal of Cheminformatics.

Impact of anion polarizability on ion pairing in microhydrated salt clusters

T. Brumme, C. Baldauf, K. Asmis, 2022, Chemical science.

Shear‐induced unfolding activates von Willebrand factor A2 domain for proteolysis

F. Gräter, C. Baldauf, R. Schneppenheim, 2009, Journal of thrombosis and haemostasis : JTH.

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

C. Baldauf, Xiaojuan Hu, Maja-Olivia Lenz-Himmer, 2021, Scientific Data.

The Structure of the Protonated Serine Octamer.

Marta A. S. Perez, U. Rothlisberger, C. Baldauf, 2018, Journal of the American Chemical Society.

First-Principles Molecular Structure Search with a Genetic Algorithm

Carsten Baldauf, Volker Blum, Adriana Supady, 2015, J. Chem. Inf. Model..

Ion mobility separation of deprotonated oligosaccharide isomers - evidence for gas-phase charge migration.

K. Pagel, C. Baldauf, P. Rudd, 2016, Chemical communications.

Barrier Trees for Continuous Fitness Landscapes

Daniel Merkle, Jacob Midtgaard-Olesen, Carsten Baldauf, 2010, ALIFE.

On the cis to trans isomerization of prolyl-peptide bonds under tension.

F. Gräter, C. Baldauf, Jian Chen, 2012, The journal of physical chemistry. B.

Structure and Reactivity of Al-O(H)-Al Moieties in Siloxide Frameworks: Solution and Gas-Phase Model Studies.

C. Baldauf, K. Asmis, J. Sauer, 2019, Angewandte Chemie.

Coiled-Coils in Phage Display Screening: Insight into Exceptional Selectivity Provided by Molecular Dynamics

Markus Miettinen, Gerhard Wolber, Carsten Baldauf, 2015, J. Chem. Inf. Model..

β- and γ-Amino Acids at α-Helical Interfaces: Toward the Formation of Highly Stable Foldameric Coiled Coils.

Gerhard Wolber, Jérémie Mortier, Beate Koksch, 2014, ACS Medicinal Chemistry Letters.

System-specific parameter optimization for non-polarizable and polarizable force fields

C. Lim, D. Salahub, C. Baldauf, 2023, 2303.12775.

THROMBOSIS AND HEMOSTASIS von Willebrand factor is dimerized by protein disul fi de isomerase

F. Gräter, C. Baldauf, J. Rädler, 2016 .

System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields

C. Lim, D. Salahub, C. Baldauf, 2023, Journal of chemical theory and computation.

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

C. Baldauf, M. Rossi, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

ARA D OCK S – A framework for molecular docking with population-based metaheuristics

W. Sippl, René Meier, C. Baldauf, 2010 .