Berlin 2024 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 45: Modeling and Simulation of Soft Matter IV
CPP 45.1: Vortrag
Donnerstag, 21. März 2024, 15:00–15:15, H 0111
Multiscale simulations to understand pairing and stacking at the origin of life — •Laurie Stevens1, Riccardo Martina2, Alberta Ferrarini2, and Marialore Sulpizi1 — 1Physics Department, Ruhr Universität Bochum, Germany — 2Chemical Science Department, Universita di Padova, Italy
Our research focus on life’s beginnings by examining nucleotide interactions, a critical point in RNA formation. Using Molecular Dynamics, we aim to understand how self-assembly of these components can promote the synthesis of long polynucleotides. However, due to the system’s complexity and scale, traditional ab initio methods are too slow for our targeted timescales of several nanoseconds.
To bypass these limitations, we turn to the Machine Learning approach, employing DeepMD. We train neural networks potentials (NNPs) to mimic the intricate behaviours of nucleotides. As a first step we consider a single AMP molecule in water, where we aim to reproduce the complex free energy landscape as function of the relevant degrees of freedom.
The trained NNPs are able to accurately reproduce the solvation structure around the different chemical groups, as well as the conformational changes associated to the torsional angles around the sugar and the phosphate groups.