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X-WR-CALDESC:Events for Department of Theoretical Physics
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DTSTART:20210328T010000
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DTSTART;TZID=Europe/Ljubljana:20211109T130000
DTEND;TZID=Europe/Ljubljana:20211109T140000
DTSTAMP:20260427T203541
CREATED:20210924T082053Z
LAST-MODIFIED:20211103T092853Z
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SUMMARY:[Biophysics seminar] Julija Zavadlav: "Neural network potentials trained top-down"
DESCRIPTION:Molecular modeling has become a cornerstone of many disciplines\, including soft matter physics. However\, the quality of predictions critically depends on the employed model that defines particle interactions. A class of models with tremendous success in recent years are neural network (NN) potentials due to their flexibility and capacity of learning many-body interactions. Traditionally\, these models are trained bottom-up on quantum mechanical data. Top-down approaches that learn NN potentials directly from experimental data have received less attention\, typically facing numerical and computational challenges when backpropagating through molecular dynamics (MD) simulations. We recently developed the Differentiable Trajectory Reweighting (DiffTRe) method\, which bypasses differentiation through the MD simulation for time-independent observables. Leveraging thermodynamic perturbation theory\, we avoid exploding gradients and achieve around 2 orders of magnitude speed-up in gradient computation for top-down learning. The effectiveness of DiffTRe is showcased on atomistic and coarse-grained models using diverse experimental observables including thermodynamic\, structural\, and mechanical properties. Our approach opens the way to high fidelity molecular models\, particularly when bottom-up data is unavailable or insufficiently accurate.\n\n\nThe meeting will take place online via Zoom: \nMeeting ID: 833 0750 1179 \nPasscode: bio
URL:https://web-f1.ijs.si/event/biophysics-seminar-julija-zavadlav-nn-potentials/
LOCATION:Zoom
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Ljubljana:20211116T130000
DTEND;TZID=Europe/Ljubljana:20211116T140000
DTSTAMP:20260427T203541
CREATED:20210928T062323Z
LAST-MODIFIED:20211112T124505Z
UID:4659-1637067600-1637071200@web-f1.ijs.si
SUMMARY:[Biophysics seminar] Fabio Staniscia: "Surfactant-induced apparent line tension"
DESCRIPTION:Line tension is the tension generated at the three-phase contact line by the interaction between the phases\, and is usually negligible at large sizes while becoming important at smaller scales. In this talk I will introduce the concept and show how the addition of a surfactant in water can have the effect of generating an effective line tension. I will discuss its effects on the properties of the system\, as for instance on the contact angle of droplets on a substrate.\n\n\nThe meeting will take place online via Zoom: \nMeeting ID: 833 0750 1179 \nPasscode: bio
URL:https://web-f1.ijs.si/event/biophysics-seminar-fabio-staniscia-induced-tension/
LOCATION:Zoom
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BEGIN:VEVENT
DTSTART;TZID=Europe/Ljubljana:20211123T130000
DTEND;TZID=Europe/Ljubljana:20211123T140000
DTSTAMP:20260427T203541
CREATED:20211011T082357Z
LAST-MODIFIED:20211118T132249Z
UID:4866-1637672400-1637676000@web-f1.ijs.si
SUMMARY:[Biophysics seminar] Matej Kanduč: "Lipids’ dilemma: a monolayer or a bilayer?"
DESCRIPTION:Lipids are amphiphilic molecules and tend to self-assemble into various supramolecular formations. The most eminent among them is the lipid bilayer – also a continuous barrier around all cells. Some surfaces have the ability to unfold the bilayer and “coat” themselves with a single layer of lipids – the monolayer. In the talk\, I will discuss what kinds of surfaces can do this. Lipid coatings are namely of viable importance in many biomedical applications owing to their biocompatibility.\n\n\nThe meeting will take place online via Zoom: \nMeeting ID: 833 0750 1179 \nPasscode: bio
URL:https://web-f1.ijs.si/event/biophysics-seminars-matej-kanduc-lipids-dilemma/
LOCATION:Zoom
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Ljubljana:20211130T130000
DTEND;TZID=Europe/Ljubljana:20211130T140000
DTSTAMP:20260427T203541
CREATED:20211011T082432Z
LAST-MODIFIED:20211120T205839Z
UID:4868-1638277200-1638280800@web-f1.ijs.si
SUMMARY:[Biophysics seminar] Tanmoy Sarkar: "A minimal lattice model of lipid membranes with liquid-ordered domains"
DESCRIPTION:Binary or ternary mixtures of lipids and cholesterol featuring liquid-ordered (Lo) domains serve as model systems for studying the formation of lipid rafts in complex biological membranes. In the talk\, I will present a new lattice model of a binary mixture of saturated DPPC lipids and cholesterol\, which is the simplest model system exhibiting Lo domains in the sea of liquid-disordered (Ld) matrix. Simulations of mixtures of thousands of lipids and cholesterol molecules on time scales of hundreds of microseconds reveal a phase diagram that is in complete agreement with the well-established phase diagram of this mixture. The simulations provide important information on the morphologies and lifetime of the Lo domains which are not available by more detailed computational approaches. Strikingly\, the lattice simulation also reproduces local structures that have been observed in atomistic simulations. Specifically\, we find that the Lo domains are highly heterogeneous and consist of gel-like hexagonally packed clusters of ordered DPPC chains\, surrounded by cholesterol-rich regions at the domain boundaries.  The simulation results are explained by a new thermodynamic mechanism that considers the disparity between the packing interactions of ordered lipid chains with cholesterol and each other.\n\n\nThe meeting will take place online via Zoom: \nMeeting ID: 833 0750 1179 \nPasscode: bio
URL:https://web-f1.ijs.si/event/biophysics-seminar-tanmoy-sarkar-minimal-model-lipids/
LOCATION:Zoom
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