| X-ray structures define human P2X3 receptor gating cycle and antagonist action SE Mansoor, W Lü, W Oosterheert, M Shekhar, E Tajkhorshid, E Gouaux Nature 538 (7623), 66-71, 2016 | 240 | 2016 |
| Activation and desensitization mechanism of AMPA receptor-TARP complex by cryo-EM S Chen, Y Zhao, Y Wang, M Shekhar, E Tajkhorshid, E Gouaux Cell 170 (6), 1234-1246. e14, 2017 | 136 | 2017 |
| Direct protein-lipid interactions shape the conformational landscape of secondary transporters C Martens, M Shekhar, AJ Borysik, AM Lau, E Reading, E Tajkhorshid, ... Nature communications 9 (1), 4151, 2018 | 130 | 2018 |
| 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 | 88 | 2020 |
| Cryo-EM model validation recommendations based on outcomes of the 2019 EMDataResource challenge CL Lawson, A Kryshtafovych, PD Adams, PV Afonine, ML Baker, ... Nature methods 18 (2), 156-164, 2021 | 73 | 2021 |
| Integrating hydrogen–deuterium exchange mass spectrometry with molecular dynamics simulations to probe lipid-modulated conformational changes in membrane proteins C Martens, M Shekhar, AM Lau, E Tajkhorshid, A Politis Nature protocols 14 (11), 3183-3204, 2019 | 52 | 2019 |
| 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 | 48 | 2020 |
| Structural basis of co-translational quality control by ArfA and RF2 bound to ribosome F Zeng, Y Chen, J Remis, M Shekhar, JC Phillips, E Tajkhorshid, H Jin Nature 541 (7638), 554-557, 2017 | 44 | 2017 |
| Hydrogen-deuterium exchange mass spectrometry captures distinct dynamics upon substrate and inhibitor binding to a transporter R Jia, C Martens, M Shekhar, S Pant, GA Pellowe, AM Lau, HE Findlay, ... Nature communications 11 (1), 6162, 2020 | 39 | 2020 |
| Charge transfer and chemo-mechanical coupling in respiratory complex I C Gupta, U Khaniya, CK Chan, F Dehez, M Shekhar, MR Gunner, ... Journal of the American Chemical Society 142 (20), 9220-9230, 2020 | 33 | 2020 |
| Allosteric interactions in human cytochrome P450 CYP3A4: the role of phenylalanine 213 IG Denisov, YV Grinkova, P Nandigrami, M Shekhar, E Tajkhorshid, ... Biochemistry 58 (10), 1411-1422, 2019 | 32 | 2019 |
| Allosteric interactions in human cytochrome P450 CYP3A4: the role of phenylalanine 213 IG Denisov, YV Grinkova, P Nandigrami, M Shekhar, E Tajkhorshid, ... Biochemistry 58 (10), 1411-1422, 2019 | 32 | 2019 |
| Protein flexibility and dissociation pathway differentiation can explain onset of resistance mutations in kinases M Shekhar, Z Smith, MA Seeliger, P Tiwary Angewandte Chemie International Edition 61 (28), e202200983, 2022 | 31 | 2022 |
| 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 | 29 | 2021 |
| Microscopic view of lipids and their diverse biological functions PC Wen, P Mahinthichaichan, N Trebesch, T Jiang, Z Zhao, E Shinn, ... Current opinion in structural biology 51, 177-186, 2018 | 27 | 2018 |
| An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram … EN Parker, BN Cain, B Hajian, RJ Ulrich, EJ Geddes, S Barkho, HY Lee, ... ACS Central Science 8 (8), 1145-1158, 2022 | 26 | 2022 |
| Flexible fitting of small molecules into electron microscopy maps using molecular dynamics simulations with neural network potentials JW Vant, SLJ Lahey, K Jana, M Shekhar, D Sarkar, BH Munk, ... Journal of chemical information and modeling 60 (5), 2591-2604, 2020 | 26 | 2020 |
| Computational dissection of membrane transport at a microscopic level T Jiang, PC Wen, N Trebesch, Z Zhao, S Pant, K Kapoor, M Shekhar, ... Trends in biochemical sciences 45 (3), 202-216, 2020 | 26 | 2020 |
| Microscopic characterization of membrane transporter function by in silico modeling and simulation JV Vermaas, N Trebesch, CG Mayne, S Thangapandian, M Shekhar, ... Methods in enzymology 578, 373-428, 2016 | 11 | 2016 |
| High-resolution structures with bound Mn2+ and Cd2+ map the metal import pathway in an Nramp transporter S Ray, SP Berry, EA Wilson, CH Zhang, M Shekhar, A Singharoy, ... Elife 12, e84006, 2023 | 9 | 2023 |
