Ontology highlight
ABSTRACT:
SUBMITTER: Sultan MM
PROVIDER: S-EPMC5688120 | biostudies-literature | 2017 Nov
REPOSITORIES: biostudies-literature
Sultan Mohammad M MM Denny Rajiah Aldrin RA Unwalla Ray R Lovering Frank F Pande Vijay S VS
Scientific reports 20171115 1
Bruton tyrosine kinase (BTK) is a key enzyme in B-cell development whose improper regulation causes severe immunodeficiency diseases. Design of selective BTK therapeutics would benefit from improved, in-silico structural modeling of the kinase's solution ensemble. However, this remains challenging due to the immense computational cost of sampling events on biological timescales. In this work, we combine multi-millisecond molecular dynamics (MD) simulations with Markov state models (MSMs) to repo ...[more]