Abhishek Singharoy
Abhishek Singharoy
Assistant professor
Verified email at - Homepage
Cited by
Cited by
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
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
Molecular dynamics-based refinement and validation for sub-5 ┼ cryo-electron microscopy maps
A Singharoy, I Teo, R McGreevy, JE Stone, J Zhao, K Schulten
Elife 5, e16105, 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
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
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
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
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
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
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
Overall energy conversion efficiency of a photosynthetic vesicle
M Sener, J Strumpfer, A Singharoy, CN Hunter, K Schulten
Elife 5, e09541, 2016
Cryo-EM model validation recommendations based on outcomes of the 2019 EMDataResource challenge
Nature Methods 18, 156-164, 2021
A central cavity within the holo-translocon suggests a mechanism for membrane protein insertion
M Botte, NR Zaccai, JL└ Nijeholt, R Martin, K Knoops, G Papai, J Zou, ...
Scientific reports 6 (1), 38399, 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
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
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
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
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
Simultaneous Presence of Both Open Metal Sites and Free Functional Organic Sites in a Noncentrosymmetric Dynamic Metal–Organic Framework with Bimodal Catalytic and Sensingá…
R Saha, B Joarder, AS Roy, S Manirul Islam, S Kumar
Chemistry–A European Journal 19 (49), 16607-16614, 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
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