Publications : Medicine

The Substrate Import Mechanism of the Human Serotonin Transporter

ChemRxiv, 2020
Chan, Matthew C Selvam, Balaji and Young, Heather J and Procko, Erik and Shukla, Diwakar

How does evolution design functional free energy landscapes of proteins? A case study on the emergence of regulation in the Cyclin Dependent Kinase family

Molecular Systems Design & Engineering, 5(1): 392-400, 2020
Zahra Shamsi and Diwakar Shukla

Structural architecture of a dimeric class C GPCR based on co-trafficking of sweet taste receptor subunits

Journal of Biological Chemistry, 294(13): 4759-4774, 2019
Jihye Park and Balaji Selvam and Keisuke Sanematsu and Noriatsu Shigemura and Diwakar Shukla and Erik Procko

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

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

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

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

Application of new informatics tools for identifying allosteric lead ligands of the c-Src kinase

BioRxiv: 038323, 2016
Peng, Lili X and Lawrenz, Morgan and Shukla, Diwakar and Tang, Grace W and Pande, Vijay S and Altman, Russ B

Markov State Models and tICA Reveal a Nonnative Folding Nucleus in Simulations of NuG2

Biophysical Journal, 110(8): 1716-1719, 2016
Christian~R. Schwantes and Diwakar Shukla and Vijay~S. Pande

Transition path theory analysis of c-Src kinase activation

Proceedings of the National Academy of Sciences, 113(33): 9193-9198, 2016
Yilin Meng and Diwakar Shukla and Vijay S. Pande and Beno^it Roux