| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 658 | 2020 |
| Separation‐shifted scaling, a new scaling method for Lennard‐Jones interactions in thermodynamic integration M Zacharias, TP Straatsma, JA McCammon The Journal of chemical physics 100 (12), 9025-9031, 1994 | 591 | 1994 |
| Protein–protein docking with a reduced protein model accounting for side‐chain flexibility M Zacharias Protein Science 12 (6), 1271-1282, 2003 | 403 | 2003 |
| A family of macrodomain proteins reverses cellular mono-ADP-ribosylation G Jankevicius, M Hassler, B Golia, V Rybin, M Zacharias, G Timinszky, ... Nature structural & molecular biology 20 (4), 508-514, 2013 | 370 | 2013 |
| A molecular mechanics/grid method for evaluation of ligand–receptor interactions BA Luty, ZR Wasserman, PFW Stouten, CN Hodge, M Zacharias, ... Journal of Computational Chemistry 16 (4), 454-464, 1995 | 292 | 1995 |
| CHARMM-GUI supports the Amber force fields J Lee, M Hitzenberger, M Rieger, NR Kern, M Zacharias, W Im The Journal of chemical physics 153 (3), 2020 | 277 | 2020 |
| Single-molecule dissection of stacking forces in DNA F Kilchherr, C Wachauf, B Pelz, M Rief, M Zacharias, H Dietz Science 353 (6304), aaf5508, 2016 | 223 | 2016 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 216 | 2020 |
| A statistical analysis of random mutagenesis methods used for directed protein evolution TS Wong, D Roccatano, M Zacharias, U Schwaneberg Journal of molecular biology 355 (4), 858-871, 2006 | 215 | 2006 |
| EPSVR and EPMeta: prediction of antigenic epitopes using support vector regression and multiple server results S Liang, D Zheng, DM Standley, B Yao, M Zacharias, C Zhang BMC bioinformatics 11, 1-6, 2010 | 196 | 2010 |
| Multiple molecular architectures of the eye lens chaperone αB-crystallin elucidated by a triple hybrid approach N Braun, M Zacharias, J Peschek, A Kastenmüller, J Zou, M Hanzlik, ... Proceedings of the National Academy of Sciences 108 (51), 20491-20496, 2011 | 190 | 2011 |
| Accounting for conformational changes during protein–protein docking M Zacharias Current opinion in structural biology 20 (2), 180-186, 2010 | 190 | 2010 |
| Cryo-EM structure of a transthyretin-derived amyloid fibril from a patient with hereditary ATTR amyloidosis M Schmidt, S Wiese, V Adak, J Engler, S Agarwal, G Fritz, P Westermark, ... Nature Communications 10 (1), 5008, 2019 | 180 | 2019 |
| Conformational flexibility of the MHC class I α1-α2 domain in peptide bound and free states: a molecular dynamics simulation study M Zacharias, S Springer Biophysical journal 87 (4), 2203-2214, 2004 | 179 | 2004 |
| The interface of protein-protein complexes: analysis of contacts and prediction of interactions RP Bahadur, M Zacharias Cellular and Molecular Life Sciences 65, 1059-1072, 2008 | 163 | 2008 |
| Computational prediction of protein–protein binding affinities T Siebenmorgen, M Zacharias Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (3), e1448, 2020 | 160 | 2020 |
| Community-wide assessment of protein-interface modeling suggests improvements to design methodology SJ Fleishman, TA Whitehead, EM Strauch, JE Corn, S Qin, HX Zhou, ... Journal of molecular biology 414 (2), 289-302, 2011 | 159 | 2011 |
| Bulge-induced bends in RNA: quantification by transient electric birefringence M Zacharias, PJ Hagerman Journal of molecular biology 247 (3), 486-500, 1995 | 149 | 1995 |
| Energy minimization in low‐frequency normal modes to efficiently allow for global flexibility during systematic protein–protein docking A May, M Zacharias Proteins: Structure, Function, and Bioinformatics 70 (3), 794-809, 2008 | 147 | 2008 |
| Multidomain structure and correlated dynamics determined by self-consistent FRET networks B Hellenkamp, P Wortmann, F Kandzia, M Zacharias, T Hugel Nature methods 14 (2), 174-180, 2017 | 145 | 2017 |