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SUMMARY:Phenotypes from first principles – a computational recipe
LOCATION:Virtual Seminar
TZID:America/Denver
DTSTART:20210419T160000
UID:2026-05-06-01-30-18@natsci.colostate.edu
DTSTAMP:20260506T013018
Description:About the Seminar:\n\nWe report a 100-million atom-scale model 
 of an entire cell organelle\, a photosynthetic chromatophore vesicle from 
 a purple bacterium\, that reveals the cascade of energy conversion steps c
 ulminating in the generation of ATP from sunlight. Molecular dynamics simu
 lations of this vesicle elucidate how the integral membrane complexes infl
 uence local curvature to tune photoexcitation of pigments. Brownian dynami
 cs of small molecules within the chromatophore probe the mechanisms of dir
 ectional charge transport under various pH and salinity conditions. Reprod
 ucing phenotypic properties from atomistic details\, a kinetic model evinc
 es that low-light adaptations of the bacterium emerge as a spontaneous out
 come of optimizing the balance between the chromatophore’s structural in
 tegrity and robust energy conversion. Parallels are drawn with the more un
 iversal mitochondrial bioenergetic machinery\, from whence molecular-scal
 e insights into the mechanism of cellular aging are inferred. Together\, o
 ur integrative method and spectroscopic experiments pave the way to first-
 principles modeling of whole living cells.\n\nSener\, M.\; Strumpher\, J.\
 ; Singharoy\, A.\; Hunter\, N.\; Schulten\, K. “Overall energy convers
 ion efficiency of a photosynthetic vesicle” eLife 2016\, 5\, e09541.\n
 \nSingharoy\, A.*\; Maffeo\, C\; Delgado-Magnero\, K.H.\; Swainsbury\, D. 
 J. K\; Sener\, M\; Kleinekathöfer\, U.\; Isralewitz\, B.\; Teo\, I.\; Cha
 ndler\, D.\; Vant\, J. W.\; Stone\, J. E.\; Phillips\, J.\; Pogorelov\, T.
 V.\; Mallus\, M. I.\; Chipot\, C.\; Luthey-Schulten\, Z.\; Tieleman\, P.\;
  Hunter\, C. N.\; Tajkhorshid\, E.\; Aksimentiev\, A.\; Schulten\, K.“At
 oms to Phenotypes: Molecular Design Principles of Cellular Energy Metaboli
 sm” Cell 2019\, 179\, 1098.\n\n Gupta\, C.\; Khaniya\, U.\; Chan\, C.
 K.\; Dehez\, F.\; Shekhar\, M.\; Gunner\, M. R.\; Sazanov\, L.\; Chipot\, 
 C.\; Singharoy\, A.* “Charge Transfer and Chemo-Mechanical Coupling in
  Respiratory Complex I.” J. Am. Chem. Soc.  2020\, 142\, 9220.\n\nJoi
 n Zoom Meeting\n\nMeeting ID: 962 0472 0578 4:00 pm
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