| 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 | 1976 | 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 | 260 | 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 | 151 | 2016 |
| 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 | 145 | 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 | 139 | 2019 |
| 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 | 97 | 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 | 95 | 2020 |
| 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 | 91 | 2014 |
| Overall energy conversion efficiency of a photosynthetic vesicle M Sener, J Strumpfer, A Singharoy, CN Hunter, K Schulten Elife 5, e09541, 2016 | 83 | 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 | 82 | 2016 |
| Cryo-EM model validation recommendations based on outcomes of the 2019 EMDataResource challenge Nature Methods 18, 156-164, 2021 | 80 | 2021 |
| 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 | 79 | 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 | 60 | 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 | 59 | 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 | 54 | 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 | 50 | 2017 |
| 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 |
| 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 | 49 | 2020 |
| 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 | 49 | 2014 |
| 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 | 46 | 2007 |
