Mrinal Shekhar
Mrinal Shekhar
Group Leader, CADD, Senior Computational Chemist 1
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Velcrin-induced selective cleavage of tRNALeu(TAA) by SLFN12 causes cancer cell death
S Lee, S Hoyt, X Wu, C Garvie, J McGaunn, M Shekhar, M Tötzl, MG Rees, ...
Nature Chemical Biology 19 (3), 301-310, 2023
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
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
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