Biophysical Society Thematic Meeting | Hamburg 2022

Biophysics at the Dawn of Exascale Computers

Friday Speaker Abstracts

A PHYSICOCHEMICAL BASIS FOR CHROMOSOME ORGANIZATION AND STRUCTURAL HETEROGENEITY ACROSS HUMAN CELL TYPES Ryan R. Cheng 1 ; Jose N Onuchic 1 ; 1 Rice University, Center for Theoretical Biological Physics, Houston, TX, USA We use a combination of polymer physics, machine learning, and computer simulations to predict the chromosome structural ensembles for different human cell types in the interphase. Our computational predictions for chromosome organization are not only quantitatively consistent with DNA-DNA ligation and fluorescence in situ hybridization (FISH) experiments across multiple human cell types, but also remarkably capture the types of structures and the degree of structural variability observed in recent microscopy experiments. NEW ADVANCES IN MOLECULAR SIMULATIONS OF NUCLEIC ACIDS Modesto Orozco ; 1 IRB Barcelona , Barcelona, Spain Nucleic acids are long, heavily charged polymers which display a large conformational freedom depending on environmental conditions. Simulations of nucleic acids have been challenging due to: i) the complexity of the interactions modulating the structure and energetics of the molecule (dispersion, solvation, electrostatic, bonded terms,…) and ii) the length of the polymer, which can reach cm in eukarya organisms. I will summarize work done in Barcelona to improve nucleic acids simulations by increasing the quality of the Hamiltonian used to reproduce nucleic acids interactions, and the length of the polymer to be considered.

TRAJECTORY OF A PROSPERING FIELD: BIOMOLECULAR MODELING IN THE AGE OF TECHNOLOGY Tamar Schlick New York University, USA No Abstract

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