Segui
Thomas Steinbrecher
Thomas Steinbrecher
Schrödinger GmbH
Email verificata su schrodinger.com
Titolo
Citata da
Citata da
Anno
Amber 10
DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ...
University of California, 2008
84852008
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
10862015
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
5292008
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
3372007
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
3122010
Revised AMBER parameters for bioorganic phosphates
T Steinbrecher, J Latzer, DA Case
Journal of chemical theory and computation 8 (11), 4405-4412, 2012
2452012
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
2252011
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
1862014
Towards accurate free energy calculations in ligand protein-binding studies
T Steinbrecher, A Labahn
Current medicinal chemistry 17 (8), 767-785, 2010
1832010
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
1772020
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
1432017
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
1282015
AMBER, version 11
DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ...
University of California, San Francisco, 1-300, 2010
1202010
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
1072006
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
992011
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
982017
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
882014
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
812013
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
812008
Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations
K Hauser, C Negron, SK Albanese, S Ray, T Steinbrecher, R Abel, ...
Communications biology 1 (1), 70, 2018
802018
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
Articoli 1–20