Amber 10 DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ... University of California, 2008 | 8609 | 2008 |
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 | 1170 | 2015 |
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 | 508 | 2008 |
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 | 347 | 2007 |
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 | 318 | 2010 |
Revised AMBER parameters for bioorganic phosphates T Steinbrecher, J Latzer, DA Case Journal of chemical theory and computation 8 (11), 4405-4412, 2012 | 259 | 2012 |
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 | 238 | 2011 |
AMBER 12 University of California DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ... San Francisco 1 (3), 2012 | 212 | 2012 |
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 | 206 | 2020 |
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 | 191 | 2014 |
Towards accurate free energy calculations in ligand protein-binding studies T Steinbrecher, A Labahn Current medicinal chemistry 17 (8), 767-785, 2010 | 187 | 2010 |
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 | 149 | 2017 |
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 | 133 | 2015 |
AMBER, version 10 DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... University of California, San Francisco, CA, 2008 | 115 | 2008 |
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 | 110 | 2006 |
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 | 106 | 2017 |
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 | 100 | 2011 |
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 | 95 | 2014 |
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 | 83 | 2018 |
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 | 83 | 2013 |