Ort / Place
Physik Campus Riedberg, Max-von-Laue-Str. 1, 60438 Frankfurt
Großer Hörsaal, Raum 0.111 

Zeit / Time
Mittwochs / Wednesday , 16.00 Uhr c.t.

Sommersemester 2022


Dr. Jürgen Köfinger (Max-Planck-Institut für Biophysik, Goethe-Universität Frankfurt) - Habilitation-Antrittsvorlesung

Integration of experimental data and molecular simulations

To understand life on the molecular level, we apply molecular dynamics simulations to increasingly larger and more complex biomolecular systems over longer times. We aim to maximize the predictive power of these simulations by choosing an appropriate molecular model or force field to trade off sampling errors and systematic force field errors. We further alleviate these intrinsic limitations by integrating additional experimental information. After introducing some basic concepts, capabilities, and goals of biomolecular simulations, I will discuss the use of Bayes theorem to refine molecular simulations by integrating ensemble averaged experimental data. The Bayesian inference of ensembles (BioEn) method [Hummer and Köfinger, J. Chem. Phys. (2015)] preserves the character of the simulation ensemble while it improves the agreement with the data. The resulting refined ensemble is a better representation of the true ensemble underlying the data. On this basis, I will introduce the Bayesian inference of force fields (BioFF) method [Köfinger and Hummer, N. J. Phys. B (2021)] to refine force field parameters using various data. BioFF systematically resolves force field issues and encodes learned information directly in the force field. These refined force fields are transferable and can
be applied to diverse biomolecular systems. Such formalized, systematic, and (semi)automatic machine-learning efforts to ensemble refinement and force field optimization are set to play an indispensable role in the promising future of biomolecular simulations.

local host: Dekan Prof. Dr. Harald Appelshäuser | appels@ikf.uni-frankfurt.de


Prof. Dr. John Briggs (Universität Freiburg)

Time in Quantum Mechanics

As a long-time practitioner of quantum theory I venture to question the commonlyheld view that the Time-Dependent Schroedinger Equation (TDSE) is the fundamental quantum equation from which the Time-Independent Schroedinger Equation (TISE) is obtained as a special case. I advance arguments to show that rather it is the TDSE which should be viewed as a half-classical approximation to the TISE, where one variable emerges as classical time. I begin with an overview of Schroedinger's route to the TDSE in 1926. The argument is supported by parallel demonstrations of the emergence of time in classical mechanics, in paraxial optics and in quantum gravity. The talk is perhaps relevant particularly to physics students.

local host: Prof. Dr. Reinhard Dörner | doerner@atom.uni-frankfurt.de


Apl-Prof. Dr. Giuliano Franchetti (Institut für Angewandte Physik, Goethe-Universität Frankfurt) - Antrittsvorlesung zur Verleihung der Apl-Professur


local host: Dekan Prof. Dr. Harald Appelshäuser | appels@ikf.uni-frankfurt.de


Prof. Dr. Jorge Noronha (University of Illinois, USA)


local host: Prof. Dr. Dirk Rischke | drischke@itp.uni-frankfurt.de


PD Dr. Sven Barth (Physikalisches Institut, Goethe-Universität Frankfurt)

Synthese anorganischer Nanomaterialien jenseits des thermodynamischen Gleichgewichts

local host: Prof. Dr. Jens Müller | j.mueller@physik.uni-frankfurt.de


Wagemann (Dechema)

Die Rolle des Wasserstoffs für ein klimaneutrales Deutschland im Jahr 2045

local host: Prof. Dr. Horst Schmidt-Böcking | schmidtb@atom.uni-frankfurt.de


Prof. Dr. Nils Andersson (University of Southampton, UK)


local host: Prof. Dr. Luciano Rezzolla | rezzolla@itp.uni-frankfurt.de


Fachbereich Physik
Goethe-Universität Frankfurt
Max-von-Laue-Straße 1
60438 Frankfurt am Main

Dekanat Tel.: +49 (0) 69 798 47202
weitere Kontakte
E-Mail: dekanat@physik.uni-frankfurt.de