Publications

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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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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SAXS-guided Enhanced Unbiased Sampling for Structure Determination of Proteins and Complexes

Scientific Reports, 8(1), 2018
Chuankai Zhao and Diwakar Shukla
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Automatic Feature Selection in Markov State Models Using Genetic Algorithm

Journal of Computational Science Education, 9(2): 14-22, 2018
Chen, Qihua and Feng, Jiangyan and Mittal, Shriyaa and Shukla, Diwakar
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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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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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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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Dynamic-template-directed multiscale assembly for large-area coating of highly-aligned conjugated polymer thin films

Nature Communications, 8(1), 2017
Erfan Mohammadi and Chuankai Zhao and Yifei Meng and Ge Qu and Fengjiao Zhang and Xikang Zhao and Jianguo Mei and Jian-Min Zuo and Diwakar Shukla and Ying Diao
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Allosteric Control of a Plant Receptor Kinase through S-Glutathionylation

Biophysical Journal, 113(11): 2354-2363, 2017
Alexander S. Moffett and Kyle W. Bender and Steven C. Huber and Diwakar Shukla
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Predicting Optimal DEER Label Positions to Study Protein Conformational Heterogeneity

The Journal of Physical Chemistry B, 121(42): 9761-9770, 2017
Shriyaa Mittal and Diwakar Shukla
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