Publications

Molecular Basis of the Glucose Transport Mechanism in Plants

ACS Central Science, 5(6): 1085-1096, 2019
Balaji Selvam and Ya-Chi Yu and Li-Qing Chen and Diwakar Shukla
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Dodine as a Kosmo-Chaotropic Agent

The Journal of Physical Chemistry Letters, 10(10): 2600-2605, 2019
Drishti Guin and Shriyaa Mittal and Brian Bozymski and Diwakar Shukla and Martin Gruebele
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Distinct Substrate Transport Mechanism Identified in Homologous Sugar Transporters

The Journal of Physical Chemistry B, 123(40): 8411-8418, 2019
Kevin J. Cheng and Balaji Selvam and Li-Qing Chen and Diwakar Shukla
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Divalent cations promote TALE DNA-binding specificity

Nucleic Acids Research, 48(3): 1406-1422, 2019
Luke Cuculis and Chuankai Zhao and Zhanar Abil and Huimin Zhao and Diwakar Shukla and Charles M Schroeder
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Universality of the Sodium Ion Binding Mechanism in Classhspace0.25emA G-Protein-Coupled Receptors

Angewandte Chemie, 130(12): 3102-3107, 2018
Balaji Selvam and Zahra Shamsi and Diwakar Shukla
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Maximizing Kinetic Information Gain of Markov State Models for Optimal Design of Spectroscopy Experiments

The Journal of Physical Chemistry B, 122(48): 10793-10805, 2018
Shriyaa Mittal and Diwakar Shukla
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Free Energy Landscape of the Complete Transport Cycle in a Key Bacterial Transporter

ACS Central Science, 4(9): 1146-1154, 2018
Balaji Selvam and Shriyaa Mittal and Diwakar Shukla
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Recruiting machine learning methods for molecular simulations of proteins

Molecular Simulation, 44(11): 891-904, 2018
Shriyaa Mittal and Diwakar Shukla
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Reinforcement Learning Based Adaptive Sampling: REAPing Rewards by Exploring Protein Conformational Landscapes

The Journal of Physical Chemistry B, 122(35): 8386-8395, 2018
Zahra Shamsi and Kevin J. Cheng and Diwakar Shukla
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Characterizing Conformational Dynamics of Proteins Using Evolutionary Couplings

The Journal of Physical Chemistry B, 122(3): 1017-1025, 2018
Jiangyan Feng and Diwakar Shukla
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