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Thomas Steinbrecher
Thomas Steinbrecher
Schrödinger GmbH
Verified email at schrodinger.com
Title
Cited by
Cited by
Year
Amber 10
DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ...
University of California, 2008
85752008
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field
L Wang, Y Wu, Y Deng, B Kim, L Pierce, G Krilov, D Lupyan, S Robinson, ...
Journal of the American Chemical Society 137 (7), 2695-2703, 2015
11402015
AMBER 10; University of California: San Francisco, 2008
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
Google Scholar There is no corresponding record for this reference, 2008
5082008
Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations
T Steinbrecher, DL Mobley, DA Case
The Journal of chemical physics 127 (21), 2007
3452007
AMBER11. University of California, San Francisco
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
Google Scholar There is no corresponding record for this reference, 2010
3162010
Revised AMBER parameters for bioorganic phosphates
T Steinbrecher, J Latzer, DA Case
Journal of chemical theory and computation 8 (11), 4405-4412, 2012
2532012
Soft‐core potentials in thermodynamic integration: Comparing one‐and two‐step transformations
T Steinbrecher, IS Joung, DA Case
Journal of computational chemistry 32 (15), 3253-3263, 2011
2352011
Large-scale assessment of binding free energy calculations in active drug discovery projects
CEM Schindler, H Baumann, A Blum, D Böse, HP Buchstaller, ...
Journal of Chemical Information and Modeling 60 (11), 5457-5474, 2020
1962020
AMBER 12 University of California
DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ...
San Francisco 1 (3), 2012
1932012
Controlling biological activity with light: diarylethene‐containing cyclic peptidomimetics
O Babii, S Afonin, M Berditsch, S Reiβer, PK Mykhailiuk, VS Kubyshkin, ...
Angewandte Chemie 126 (13), 3460-3463, 2014
1902014
Towards accurate free energy calculations in ligand protein-binding studies
T Steinbrecher, A Labahn
Current medicinal chemistry 17 (8), 767-785, 2010
1872010
Automated transition state search and its application to diverse types of organic reactions
LD Jacobson, AD Bochevarov, MA Watson, TF Hughes, D Rinaldo, ...
Journal of chemical theory and computation 13 (11), 5780-5797, 2017
1452017
Accurate binding free energy predictions in fragment optimization
TB Steinbrecher, M Dahlgren, D Cappel, T Lin, L Wang, G Krilov, R Abel, ...
Journal of chemical information and modeling 55 (11), 2411-2420, 2015
1332015
AMBER, version 10
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
University of California, San Francisco, CA, 2008
1122008
A multistep approach to structure-based drug design: studying ligand binding at the human neutrophil elastase
T Steinbrecher, DA Case, A Labahn
Journal of medicinal chemistry 49 (6), 1837-1844, 2006
1092006
Predicting the effect of amino acid single-point mutations on protein stability—large-scale validation of MD-based relative free energy calculations
T Steinbrecher, C Zhu, L Wang, R Abel, C Negron, D Pearlman, E Feyfant, ...
Journal of molecular biology 429 (7), 948-963, 2017
1022017
Nonadiabatic QM/MM simulations of fast charge transfer in Escherichia coli DNA photolyase
PB Woiczikowski, T Steinbrecher, T Kubar, M Elstner
The Journal of Physical Chemistry B 115 (32), 9846-9863, 2011
982011
3D hydrophobic moment vectors as a tool to characterize the surface polarity of amphiphilic peptides
S Reißer, E Strandberg, T Steinbrecher, AS Ulrich
Biophysical journal 106 (11), 2385-2394, 2014
922014
A contribution to the drug resistance mechanism of Darunavir, Amprenavir, Indinavir, and Saquinavir complexes with HIV-1 protease due to flap mutation I50V: A systematic MM …
G Leonis, T Steinbrecher, MG Papadopoulos
Journal of chemical information and modeling 53 (8), 2141-2153, 2013
832013
Bornyl (3, 4, 5-trihydroxy)-cinnamate-An optimized human neutrophil elastase inhibitor designed by free energy calculations
T Steinbrecher, A Hrenn, KL Dormann, I Merfort, A Labahn
Bioorganic & medicinal chemistry 16 (5), 2385-2390, 2008
822008
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Articles 1–20