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DTSTART:20260329T030000
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DTSTAMP:20260424T143417Z
UID:6960d83c4ccf7738233065@ist.ac.at
DTSTART:20260121T133000
DTEND:20260121T143000
DESCRIPTION:Speaker: Ravi Venkatramani\nhosted by Latha Venkataraman\nAbstr
 act: Our research group develops robust\, systematic and statistical descr
 iptions of diverse physicochemical phenomena in molecular and biomolecular
  systems. I will present three new conceptual ideas that have emerged thro
 ugh our efforts in last decade. In the first part of this seminar\, I will
  introduce electronic molecular breadboards as a framework for prototyping
  circuits within experimental break-junction setups. Here\, conductance hi
 stograms serve as statistical fingerprints of circuit pathways. Our new co
 mputational models that simulate these histograms\, enable experimental ac
 cess to embedded circuits and highlight how statistical descriptions can g
 uide the design of complex functional molecular circuits.Next\, I will tur
 n to the discovery of protein charge transfer spectra (ProCharTS)\, which 
 explains puzzling but consistent detection of non-aromatic UV-vis absorpti
 on/emission. Overturning textbook paradigms\, we have shown that ProCharTS
  arises from to charge-transfer transitions within clusters of charged ami
 no acids. Using Time-Dependent Density Functional Theory (TDDFT) on statis
 tical ensembles of charged amino acid clusters\, I will show how such nove
 l spectra can be simulated and predicted. ProCharTS opens up a new label-f
 ree optical mode to track biologically relevant processes such as post-tra
 nslational modifications and biomolecular interactions.Finally\, I will ad
 dress the problem of quantitatively sampling rugged biomolecular energy la
 ndscapes in in Molecular Dynamics (MD) simulations. Specifically\, the int
 roduction of the cumulative variance of coordinate fluctuations (CVCF) as 
 a parameter-free metric to identify Boltzmann-sampled regions of trajector
 ies\, and the mode evolution metric (MEM) to detect locally converged dire
 ctions toward hidden metastable states. These new statistical ideas are in
 tegrated into AutoSIM\, a software which discovers reaction coordinates an
 d then extracts energy landscapes governing biomolecular transitions.
LOCATION:Sunstone Bldg / Ground floor / Big Seminar Room A / 27 seats (I23.
 EG.102)\, ISTA
ORGANIZER:rpacarad@ist.ac.at
SUMMARY:Ravi Venkatramani: Statistical Descriptions of Molecular Phenomena:
  Circuits\, Spectra\, and Dynamics
URL:https://talks-calendar.ista.ac.at/events/6234
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