Binding of hydroxyquinoline probes to human serum albumin: combining molecular modeling and Forster’s resonance energy transfer spectroscopy to understand flexible ligand binding
Osama K Abou-Zied , Najla Al-Lawatia , Marcus Elstner , Thomas B Steinbrecher
The Journal of Physical Chemistry B 117 ( 4) 1062 -1074
69
2013
Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations.
Thomas Steinbrecher , David L. Mobley , David A. Case
Journal of Chemical Physics 127 ( 21) 214108 -214108
223
2007
Thermodynamic integration network approach to ion transport through protein channels: Perspectives and limits.
Sehee Na , Thomas Steinbrecher , Thorsten Koslowski
Journal of Computational Chemistry 39 ( 30) 2539 -2550
2
2018
Free energy calculations on the binding of novel thiolactomycin derivatives to E. coli fatty acid synthase I
Thomas Steinbrecher , David A. Case , Andreas Labahn
Bioorganic & Medicinal Chemistry 20 ( 11) 3446 -3453
8
2012
Computational Study of Synthetic Agonist Ligands of Ionotropic Glutamate Receptors
Tino Wolter , Thomas Steinbrecher , Marcus Elstner
PLoS ONE 8 ( 3) e58774
11
2013
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
Christina E. M. Schindler , Hannah Baumann , Andreas Blum , Dietrich Böse
Journal of Chemical Information and Modeling 60 ( 11) 5457 -5474
17
2020
A Comprehensive Computational Study of the Interaction between Human Serum Albumin and Fullerenes.
Aggelos Avramopoulos , Konstantinos D. Papavasileiou , Heribert Reis , Thomas Steinbrecher
Journal of Physical Chemistry B 119 ( 48) 14971 -14985
14
2015
Innenrücktitelbild: Controlling Biological Activity with Light: Diarylethene‐Containing Cyclic Peptidomimetics (Angew. Chem. 13/2014)
Oleg Babii , Sergii Afonin , Marina Berditsch , Sabine Reiβer
Angewandte Chemie 126 ( 13) 3589 -3589
2014
3D Hydrophobic Moment Vectors as a Tool to Characterize the Surface Polarity of Amphiphilic Peptides
Sabine Reißer , Erik Strandberg , Thomas Steinbrecher , Anne S. Ulrich
Biophysical Journal 106 ( 11) 2385 -2394
44
2014
Ligand photo-isomerization triggers conformational changes in iGluR2 ligand binding domain.
Tino Wolter , Thomas Steinbrecher , Dirk Trauner , Marcus Elstner
PLOS ONE 9 ( 4)
3
2014
Direct simulation of electron transfer reactions in DNA radical cations.
Thomas Steinbrecher , Thorsten Koslowski , David A. Case
Journal of Physical Chemistry B 112 ( 51) 16935 -16944
59
2008
Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations.
Kevin Hauser , Christopher Negron , Steven K. Albanese , Soumya Ray
Communications Biology 1 ( 1) 70 -70
28
2018
Peptide-Lipid Interactions of the Stress-Response Peptide TisB That Induces Bacterial Persistence
Thomas Steinbrecher , Sebastian Prock , Johannes Reichert , Parvesh Wadhwani
Biophysical Journal 103 ( 7) 1460 -1469
40
2012
Free energy calculations on snake venom metalloproteinase BaP1.
Torsten Lingott , Irmgard Merfort , Thomas Steinbrecher
Chemical Biology & Drug Design 79 ( 6) 990 -1000
5
2012
Correction: Computational Study of Synthetic Agonist Ligands of Ionotropic Glutamate Receptors
Tino Wolter , Thomas Steinbrecher , Marcus Elstner
PLOS ONE 9 ( 1)
2014
Stereoselective synthesis and molecular modeling of chiral cyclopentanes.
Raid J. Abdel-Jalil , Thomas Steinbrecher , Thuraya Al-Harthy , Ahmed Mahal
Carbohydrate Research 415 12 -16
2015
Inside Back Cover: Controlling Biological Activity with Light: Diarylethene‐Containing Cyclic Peptidomimetics (Angew. Chem. Int. Ed. 13/2014)
Oleg Babii , Sergii Afonin , Marina Berditsch , Sabine Reiβer
Angewandte Chemie 53 ( 13) 3519 -3519
1
2014
Static and dynamic aspects of DNA charge transfer: a theoretical perspective
Tobias Cramer , Thomas Steinbrecher , Andreas Labahn , Thorsten Koslowski
Physical Chemistry Chemical Physics 7 ( 24) 4039 -4050
31
2005
Switching the Antimicrobial Activity of Gramicidin S by Light
Oleg Babii , Segrii Afonin , Marina Berditsch , Sabine Reisser
Biophysical Journal 106 ( 2) 442
2014
Soft‐core potentials in thermodynamic integration: Comparing one‐ and two‐step transformations
Thomas Steinbrecher , InSuk Joung , David A. Case
Journal of Computational Chemistry 32 ( 15) 3253 -3263
205
2011