| Scalable molecular dynamics on CPU and GPU architectures with NAMD JC Phillips, DJ Hardy, JDC Maia, JE Stone, JV Ribeiro, RC Bernardi, ... The Journal of chemical physics 153 (4), 044130, 2020 | 1105 | 2020 |
| Structural mechanism of voltage-dependent gating in an isolated voltage-sensing domain Q Li, S Wanderling, M Paduch, D Medovoy, A Singharoy, R McGreevy, ... Nature structural & molecular biology 21 (3), 244-252, 2014 | 235 | 2014 |
| Molecular dynamics-based refinement and validation for sub-5 Å cryo-electron microscopy maps A Singharoy, I Teo, R McGreevy, JE Stone, J Zhao, K Schulten Elife 5, e16105, 2016 | 124 | 2016 |
| Atoms to phenotypes: molecular design principles of cellular energy metabolism A Singharoy, C Maffeo, KH Delgado-Magnero, DJK Swainsbury, M Sener, ... Cell 179 (5), 1098-1111. e23, 2019 | 100 | 2019 |
| ChAdOx1 interacts with CAR and PF4 with implications for thrombosis with thrombocytopenia syndrome AT Baker, RJ Boyd, D Sarkar, A Teijeira-Crespo, CK Chan, E Bates, ... Science Advances 7 (49), eabl8213, 2021 | 92* | 2021 |
| Advances in the molecular dynamics flexible fitting method for cryo-EM modeling R McGreevy, I Teo, A Singharoy, K Schulten Methods 100, 50-60, 2016 | 83 | 2016 |
| A structural model of the active ribosome-bound membrane protein insertase YidC S Wickles, A Singharoy, J Andreani, S Seemayer, L Bischoff, ... Elife 3, e03035, 2014 | 79 | 2014 |
| Computational methodologies for real-space structural refinement of large macromolecular complexes BC Goh, JA Hadden, RC Bernardi, A Singharoy, R McGreevy, T Rudack, ... Annual Review of Biophysics 45, 253-278, 2016 | 73 | 2016 |
| Conserved methionine dictates substrate preference in Nramp-family divalent metal transporters AT Bozzi, LB Bane, WA Weihofen, AL McCabe, A Singharoy, CJ Chipot, ... Proceedings of the National Academy of Sciences 113 (37), 10310-10315, 2016 | 71 | 2016 |
| Retrieving functional pathways of biomolecules from single-particle snapshots A Dashti, G Mashayekhi, M Shekhar, D Ben Hail, S Salah, P Schwander, ... Nature Communications 11 (1), 4734, 2020 | 70* | 2020 |
| Overall energy conversion efficiency of a photosynthetic vesicle M Sener, J Strumpfer, A Singharoy, CN Hunter, K Schulten Elife 5, e09541, 2016 | 69 | 2016 |
| A central cavity within the holo-translocon suggests a mechanism for membrane protein insertion M Botte, NR Zaccai, JLÀ Nijeholt, R Martin, K Knoops, G Papai, J Zou, ... Scientific reports 6 (1), 38399, 2016 | 54 | 2016 |
| Cryo-EM model validation recommendations based on outcomes of the 2019 EMDataResource challenge Nature Methods 18, 156-164, 2021 | 49 | 2021 |
| Crystal structure and conformational change mechanism of a bacterial Nramp-family divalent metal transporter AT Bozzi, LB Bane, WA Weihofen, A Singharoy, ER Guillen, HL Ploegh, ... Structure 24 (12), 2102-2114, 2016 | 49 | 2016 |
| Flexibility coexists with shape-persistence in cyanostar macrocycles Y Liu, A Singharoy, CG Mayne, A Sengupta, K Raghavachari, K Schulten, ... Journal of the American Chemical Society 138 (14), 4843-4851, 2016 | 48 | 2016 |
| xMDFF: molecular dynamics flexible fitting of low-resolution X-ray structures R McGreevy, A Singharoy, Q Li, J Zhang, D Xu, E Perozo, K Schulten Acta Crystallographica Section D: Biological Crystallography 70 (9), 2344-2355, 2014 | 48 | 2014 |
| Simultaneous Presence of Both Open Metal Sites and Free Functional Organic Sites in a Noncentrosymmetric Dynamic Metal–Organic Framework with Bimodal Catalytic and Sensing … R Saha, B Joarder, AS Roy, S Manirul Islam, S Kumar Chemistry–A European Journal 19 (49), 16607-16614, 2013 | 47 | 2013 |
| Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals ME Ali, AS Roy, SN Datta The Journal of Physical Chemistry A 111 (25), 5523-5527, 2007 | 44 | 2007 |
| Chemomechanical coupling in hexameric protein–protein interfaces harnesses energy within V-type ATPases A Singharoy, C Chipot, M Moradi, K Schulten Journal of the American Chemical Society 139 (1), 293-310, 2017 | 43 | 2017 |
| Atomic detail visualization of photosynthetic membranes with GPU-accelerated ray tracing JE Stone, M Sener, KL Vandivort, A Barragan, A Singharoy, I Teo, ... Parallel Computing 55, 17-27, 2016 | 42 | 2016 |
Klaus SchultenProfessor of Physics, University of Illinois at Urbana-ChampaignPotvrđena adresa e-pošte na ks.uiuc.edu
