| 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), 2020 | 2415 | 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 | 266 | 2014 |
| 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 | 168 | 2021 |
| 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 | 167 | 2019 |
| 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 | 165 | 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 | 105 | 2020 |
| 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 | 100 | 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 | 96 | 2014 |
| Overall energy conversion efficiency of a photosynthetic vesicle M Sener, J Strumpfer, A Singharoy, CN Hunter, K Schulten Elife 5, e09541, 2016 | 95 | 2016 |
| Cryo-EM model validation recommendations based on outcomes of the 2019 EMDataResource challenge Nature Methods 18, 156-164, 2021 | 92 | 2021 |
| 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 | 90 | 2016 |
| 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 (1), 253-278, 2016 | 81 | 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 | 63 | 2016 |
| 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 | 63 | 2016 |
| Cryo-EM and MD infer water-mediated proton transport and autoinhibition mechanisms of Vo complex SH Roh, M Shekhar, G Pintilie, C Chipot, S Wilkens, A Singharoy, W Chiu Science Advances 6 (41), eabb9605, 2020 | 59 | 2020 |
| 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 | 59 | 2016 |
| 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 | 55 | 2017 |
| 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 | 52 | 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 | 50 | 2013 |
| CryoFold: Determining protein structures and data-guided ensembles from cryo-EM density maps M Shekhar, G Terashi, C Gupta, D Sarkar, G Debussche, NJ Sisco, ... Matter 4 (10), 3195-3216, 2021 | 47* | 2021 |
Klaus SchultenProfessor of Physics, University of Illinois at Urbana-ChampaignEmail được xác minh tại ks.uiuc.edu
