| Predicting drug–drug interactions through drug structural similarities and interaction networks incorporating pharmacokinetics and pharmacodynamics knowledge T Takeda, M Hao, T Cheng, SH Bryant, Y Wang Journal of cheminformatics 9, 1-9, 2017 | 117 | 2017 |
| Replica exchange simulations of the thermodynamics of Aβ fibril growth T Takeda, DK Klimov Biophysical journal 96 (2), 442-452, 2009 | 114 | 2009 |
| Molecular dynamics simulations of ibuprofen binding to Aβ peptides EP Raman, T Takeda, DK Klimov Biophysical journal 97 (7), 2070-2079, 2009 | 63 | 2009 |
| Probing energetics of Aβ fibril elongation by molecular dynamics simulations T Takeda, DK Klimov Biophysical journal 96 (11), 4428-4437, 2009 | 58 | 2009 |
| Large-scale prediction of drug-target interaction: a data-centric review T Cheng, M Hao, T Takeda, SH Bryant, Y Wang The AAPS journal 19, 1264-1275, 2017 | 53 | 2017 |
| Mapping conformational ensembles of Aβ oligomers in molecular dynamics simulations S Kim, T Takeda, DK Klimov Biophysical journal 99 (6), 1949-1958, 2010 | 53 | 2010 |
| Probing the Effect of Amino-Terminal Truncation for Aβ1−40 Peptides T Takeda, DK Klimov The Journal of Physical Chemistry B 113 (19), 6692-6702, 2009 | 51 | 2009 |
| Interpeptide interactions induce helix to strand structural transition in Aβ peptides T Takeda, DK Klimov Proteins: Structure, Function, and Bioinformatics 77 (1), 1-13, 2009 | 50 | 2009 |
| Effects of α-tocopherol level in raw venison on lipid oxidation and volatiles during storage Y Okabe, A Watanabe, H Shingu, S Kushibiki, K Hodate, M Ishida, S Ikeda, ... Meat Science 62 (4), 457-462, 2002 | 43 | 2002 |
| Binding of nonsteroidal anti‐inflammatory drugs to Aβ fibril T Takeda, WE Chang, EP Raman, DK Klimov Proteins: Structure, Function, and Bioinformatics 78 (13), 2849-2860, 2010 | 39 | 2010 |
| Molecular dynamics, simulations of anti-aggregation effect of ibuprofen WE Chang, T Takeda, E PRABHU RAMAN, DK Klimov Biophysical journal 99 (5), 2010 | 38 | 2010 |
| Dissociation of Aβ16–22 amyloid fibrils probed by molecular dynamics T Takeda, DK Klimov Journal of molecular biology 368 (4), 1202-1213, 2007 | 37 | 2007 |
| Nonsteroidal anti-inflammatory drug naproxen destabilizes Aβ amyloid fibrils: a molecular dynamics investigation T Takeda, R Kumar, EP Raman, DK Klimov The Journal of Physical Chemistry B 114 (46), 15394-15402, 2010 | 29 | 2010 |
| Temperature-induced dissociation of Aβ monomers from amyloid fibril T Takeda, DK Klimov Biophysical Journal 95 (4), 1758-1772, 2008 | 29 | 2008 |
| Side chain interactions can impede amyloid fibril growth: replica exchange simulations of Aβ peptide mutant T Takeda, DK Klimov The Journal of Physical Chemistry B 113 (35), 11848-11857, 2009 | 27 | 2009 |
| High performance transcription factor-DNA docking with GPU computing J Wu, B Hong, T Takeda, J Guo Proteome science 10, 1-12, 2012 | 22 | 2012 |
| Mechanical unbinding of Aβ peptides from amyloid fibrils EP Raman, T Takeda, V Barsegov, DK Klimov Journal of molecular biology 373 (3), 785-800, 2007 | 20 | 2007 |
| A knowledge-based orientation potential for transcription factor-DNA docking T Takeda, RI Corona, J Guo Bioinformatics 29 (3), 322-330, 2013 | 19 | 2013 |
| Computational backbone mutagenesis of Aβ peptides: probing the role of backbone hydrogen bonds in aggregation T Takeda, DK Klimov The Journal of Physical Chemistry B 114 (14), 4755-4762, 2010 | 14 | 2010 |
| Structural insights of a PI3K/mTOR dual inhibitor with the morpholino-triazine scaffold T Takeda, Y Wang, SH Bryant Journal of Computer-Aided Molecular Design 30, 323-330, 2016 | 12 | 2016 |
