%0 Journal Article %1 Bhatt2010WEAdenylateKinase %A Bhatt, Divesh %A Zuckerman, Daniel M. %D 2010 %J Journal of Chemical Theory and Computation %K enhanced-sampling molecular-dynamics protein weighted-ensemble %N 11 %P 3527-3539 %R 10.1021/ct100406t %T Heterogeneous Path Ensembles for Conformational Transitions in Semiatomistic Models of Adenylate Kinase %U /brokenurl# https://doi.org/10.1021/ct100406t %V 6 %X We performed “weighted ensemble” path-sampling simulations of adenylate kinase, using several semiatomistic protein models. The models have an all-atom backbone with various levels of residue interactions. The primary result is that full statistically rigorous path sampling required only a few weeks of single-processor computing time with these models, indicating the addition of further chemical detail should be readily feasible. Our semiatomistic path ensembles are consistent with previous biophysical findings: the presence of two distinct pathways, identification of intermediates, and symmetry of forward and reverse pathways.

@article{Bhatt2010WEAdenylateKinase, abstract = { We performed “weighted ensemble” path-sampling simulations of adenylate kinase, using several semiatomistic protein models. The models have an all-atom backbone with various levels of residue interactions. The primary result is that full statistically rigorous path sampling required only a few weeks of single-processor computing time with these models, indicating the addition of further chemical detail should be readily feasible. Our semiatomistic path ensembles are consistent with previous biophysical findings: the presence of two distinct pathways, identification of intermediates, and symmetry of forward and reverse pathways. }, added-at = {2018-05-11T19:00:39.000+0200}, author = {Bhatt, Divesh and Zuckerman, Daniel M.}, biburl = {https://www.bibsonomy.org/bibtex/2400f1126fceb1e5c09d54bf8648696c1/salotz}, doi = {10.1021/ct100406t}, eprint = {https://doi.org/10.1021/ct100406t}, interhash = {441f2299adede3c181714b0dcbe9e0d1}, intrahash = {400f1126fceb1e5c09d54bf8648696c1}, journal = {Journal of Chemical Theory and Computation}, keywords = {enhanced-sampling molecular-dynamics protein weighted-ensemble}, number = 11, pages = {3527-3539}, timestamp = {2018-05-11T19:00:39.000+0200}, title = {Heterogeneous Path Ensembles for Conformational Transitions in Semiatomistic Models of Adenylate Kinase}, url = {/brokenurl# https://doi.org/10.1021/ct100406t }, volume = 6, year = 2010 }