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Understanding Protein Folding Yields Important Insights into Protein Conformational Change: New Insights into Kinases and GPCRs
Author(s) -
Pande Vijay
Publication year - 2015
Publication title -
the faseb journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.709
H-Index - 277
eISSN - 1530-6860
pISSN - 0892-6638
DOI - 10.1096/fasebj.29.1_supplement.356.1
Subject(s) - druggability , molecular dynamics , folding (dsp implementation) , protein folding , computational biology , millisecond , drug discovery , protein dynamics , computer science , chemistry , biophysics , nanotechnology , bioinformatics , biology , physics , materials science , biochemistry , computational chemistry , electrical engineering , engineering , astronomy , gene
Understanding how proteins fold has been a challenge for decades. Simulations could play a natural role here, but requires overcoming the major challenge of reaching experimentally relevant timescales with realistic, atomistically detailed models. Recently, we have developed a new approach for simulating long timescale dynamics using Markov State Models (MSMs) which can overcome these key challenges for protein folding and more recently protein dynamics more broadly, allowing simulations on the millisecond timescaleI will demonstrate this method with applications to all‐atom molecular simulations on the millisecond timescale and beyond, with applications to protein folding, protein conformational change in disease‐relevant drug targets of GPCRs and kinases. In particular, these simulations reveal novel druggable targets with the potential for more selective kinase drugs as well as give insight into the fundamental mechanisms of how these key proteins operate.