2016. december 06.
Boda Dezső-Ható Zoltán-Simone Furini: Multiscale Modeling in Molecular Systems
10.00 -11.30 Boda Dezső-Ható Zoltán-Simone Furini: Multiscale Modeling in Molecular Systems
Helyszín: Bibó terem, Európa Ház
Időpont: 2016. december 6. 10.00
The macroscopic world of Human Beings has well-observable behaviour that can be studied with our instruments and the tools of Natural Sciences (Physics, Chemistry, Biology). Since we are sure that matter is composed of atoms (it is not so long), we have been eager to understand how the behaviour of the Macroworld depends on the properties of the Microworld (that is not observable directly with our instruments). The branch of Physics that is aimed at solving this problem is Statistical Mechanics.
An essential part of Statistical Mechanics is creating models for the Microworld and study those models with the computational tools of Physics. We can build models of different resolutions. We can build more or less detail into them. More details bring more insight about the workings of the Microworld, but they are computationally more expensive. Less detail makes it possible to concentrate on the behaviour of the Macroworld at the price of losing information about the Microworld. The goal is to balance these two aspects. This goal can be achieved by creating several models at several resolutions to obtain the big picture. Multiscale modelling is about how to create models of different resolutions and how to connect the various modelling levels.
Multiscaling in molecular systems: the case study of a rectifying nanopore
Nanopores are essential building blocks of nanodevices that can be used for practical purposes (sensors, energy conversion, etc.). It is important to understand their behavior both as a device and as a complex molecular system. Models of different resolutions and results obtained for them will be presented.
Describing systems with Molecular Dynamics; the world of all-atom modeling.
An introductory talk of molecular dynamics, forcefields and all-atom models. How to describe the dynamical evolution of molecular systems? Atom by atom representation of zeolite membranes and clay minerals? (The current computational limitations of the all-atom MD simulations.)
Multiscale modelling of membrane currents: form atoms to cells
How biological events are modeled at different scales and what are the strengths and limitations of different models? The system under study is the cell membrane and modeling expands from molecular dynamics, to Brownian Dynamics, to Markov models of membrane currents, up to electrical models of excitable cells.