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Conformational heterogeneity of the calmodulin binding interface
Nature Communications, 7(1), 2016
Diwakar Shukla and Ariana Peck and Vijay S. Pande
Medicine
BibTeX
BibTeX
@article{Shukla2016Conformational, doi = {10.1038/ncomms10910}, url = {https://doi.org/10.1038/ncomms10910}, year = {2016}, month = apr, publisher = {Springer Science and Business Media {LLC}}, volume = {7}, number = {1}, author = {Diwakar Shukla and Ariana Peck and Vijay S. Pande}, title = {Conformational heterogeneity of the calmodulin binding interface}, journal = {Nature Communications}
Elucidating ligand-modulated conformational landscape of GPCRs using cloud-computing approaches
Methods in Enzymology, Elsevier, 557: 551-572, 2015
Shukla, Diwakar and Lawrenz, Morgan and Pande, Vijay S
Medicine
Methods
BibTeX
BibTeX
@incollection{shukla2015elucidating, title={Elucidating ligand-modulated conformational landscape of GPCRs using cloud-computing approaches}, author={Shukla, Diwakar and Lawrenz, Morgan and Pande, Vijay S}, booktitle={Methods in Enzymology}, volume={557}, pages={551--572}, year={2015}, publisher={Elsevier}
Heat dissipation guides activation in signaling proteins
Proceedings of the National Academy of Sciences, 112(33): 10377-10382, 2015
Jeffrey K. Weber and Diwakar Shukla and Vijay S. Pande
Methods
BibTeX
BibTeX
@article{Weber2015, doi = {10.1073/pnas.1501804112}, url = {https://doi.org/10.1073/pnas.1501804112}, year = {2015}, month = aug, publisher = {Proceedings of the National Academy of Sciences}, volume = {112}, number = {33}, pages = {10377--10382}, author = {Jeffrey K. Weber and Diwakar Shukla and Vijay S. Pande}, title = {Heat dissipation guides activation in signaling proteins}, journal = {Proceedings of the National Academy of Sciences}
Markov State Models Provide Insights into Dynamic Modulation of Protein Function
Accounts of Chemical Research, 48(2): 414-422, 2015
Diwakar Shukla and Carlos X. Hern’andez and Jeffrey K. Weber and Vijay S. Pande
Methods
BibTeX
BibTeX
@article{Shukla2015Markov, doi = {10.1021/ar5002999}, url = {https://doi.org/10.1021/ar5002999}, year = {2015}, month = jan, publisher = {American Chemical Society ({ACS})}, volume = {48}, number = {2}, pages = {414--422}, author = {Diwakar Shukla and Carlos X. Hern{\'{a}}ndez and Jeffrey K. Weber and Vijay S. Pande}, title = {Markov State Models Provide Insights into Dynamic Modulation of Protein Function}, journal = {Accounts of Chemical Research}
A network of molecular switches controls the activation of the two-component response regulator NtrC
Nature Communications, 6(1), 2015
Dan K. Vanatta and Diwakar Shukla and Morgan Lawrenz and Vijay S. Pande
Medicine
BibTeX
BibTeX
@article{Vanatta2015Network, doi = {10.1038/ncomms8283}, url = {https://doi.org/10.1038/ncomms8283}, year = {2015}, month = jun, publisher = {Springer Science and Business Media {LLC}}, volume = {6}, number = {1}, author = {Dan K. Vanatta and Diwakar Shukla and Morgan Lawrenz and Vijay S. Pande}, title = {A network of molecular switches controls the activation of the two-component response regulator {NtrC}}, journal = {Nature Communications}
Cloud computing approaches for prediction of ligand binding poses and pathways
Scientific Reports, 5(1), 2015
Morgan Lawrenz and Diwakar Shukla and Vijay S. Pande
Methods
BibTeX
BibTeX
@article{Lawrenz2015Cloud, doi = {10.1038/srep07918}, url = {https://doi.org/10.1038/srep07918}, year = {2015}, month = jan, publisher = {Springer Science and Business Media {LLC}}, volume = {5}, number = {1}, author = {Morgan Lawrenz and Diwakar Shukla and Vijay S. Pande}, title = {Cloud computing approaches for prediction of ligand binding poses and pathways}, journal = {Scientific Reports}
Conserve Water: A Method for the Analysis of Solvent in Molecular Dynamics
Journal of Chemical Theory and Computation, 11(3): 1094-1101, 2015
Matthew P. Harrigan and Diwakar Shukla and Vijay S. Pande
Methods
BibTeX
BibTeX
@article{Harrigan2015, doi = {10.1021/ct5010017}, url = {https://doi.org/10.1021/ct5010017}, year = {2015}, month = feb, publisher = {American Chemical Society ({ACS})}, volume = {11}, number = {3}, pages = {1094--1101}, author = {Matthew P. Harrigan and Diwakar Shukla and Vijay S. Pande}, title = {Conserve Water: A Method for the Analysis of Solvent in Molecular Dynamics}, journal = {Journal of Chemical Theory and Computation}
Activation pathway of Src kinase reveals intermediate states as targets for drug design
Nature Communications, 5(1), 2014
Diwakar Shukla and Yilin Meng and Beno^it Roux and Vijay S. Pande
Medicine
BibTeX
BibTeX
@article{Shukla2014Activation, doi = {10.1038/ncomms4397}, url = {https://doi.org/10.1038/ncomms4397}, year = {2014}, month = mar, publisher = {Springer Science and Business Media {LLC}}, volume = {5}, number = {1}, author = {Diwakar Shukla and Yilin Meng and Beno{\^{\i}}t Roux and Vijay S. Pande}, title = {Activation pathway of Src kinase reveals intermediate states as targets for drug design}, journal = {Nature Communications}
Automatic Selection of Order Parameters in the Analysis of Large Scale Molecular Dynamics Simulations
Journal of Chemical Theory and Computation, 10(12): 5217-5223, 2014
Mohammad M. Sultan and Gert Kiss and Diwakar Shukla and Vijay S. Pande
Methods
BibTeX
BibTeX
@article{Sultan2014, doi = {10.1021/ct500353m}, url = {https://doi.org/10.1021/ct500353m}, year = {2014}, month = nov, publisher = {American Chemical Society ({ACS})}, volume = {10}, number = {12}, pages = {5217--5223}, author = {Mohammad M. Sultan and Gert Kiss and Diwakar Shukla and Vijay S. Pande}, title = {Automatic Selection of Order Parameters in the Analysis of Large Scale Molecular Dynamics Simulations}, journal = {Journal of Chemical Theory and Computation}
Complex Pathways in Folding of Protein G Explored by Simulation and Experiment
Biophysical Journal, 107(4): 947-955, 2014
Lisa~J. Lapidus and Srabasti Acharya and Christian~R. Schwantes and Ling Wu and Diwakar Shukla and Michael King and Stephen~J. DeCamp and Vijay~S. Pande
Medicine
BibTeX
BibTeX
@article{Lapidus2014, doi = {10.1016/j.bpj.2014.06.037}, url = {https://doi.org/10.1016/j.bpj.2014.06.037}, year = {2014}, month = aug, publisher = {Elsevier {BV}}, volume = {107}, number = {4}, pages = {947--955}, author = {Lisa~J. Lapidus and Srabasti Acharya and Christian~R. Schwantes and Ling Wu and Diwakar Shukla and Michael King and Stephen~J. DeCamp and Vijay~S. Pande}, title = {Complex Pathways in Folding of Protein G Explored by Simulation and Experiment}, journal = {Biophysical Journal}
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