Multi-scale simulations of biological systems using the OPEP coarse-grained model - Archive ouverte HAL
Article Dans Une Revue Biochemical and Biophysical Research Communications Année : 2018

Multi-scale simulations of biological systems using the OPEP coarse-grained model

Résumé

Biomolecules are complex machines that are optimized by evolution to properly fulfill or contribute to a variety of biochemical tasks in the cellular environment. Computer simulations based on quantum mechanics and atomistic force fields have been proven to be a powerful microscope for obtaining valuable insights into many biological, physical, and chemical processes. Many interesting phenomena involve, however, a time scale and a number of degrees of freedom, notably if crowding is considered, that cannot be explored at an atomistic resolution. To bridge the gap between reality and simulation, many different advanced computational techniques and coarse-grained (CG) models have been developed. Here, we report some applications of the CG OPEP protein model to amyloid fibril formation, the response of catch-bond proteins to two types of fluid flow, and interactive simulations to fold peptides with well-defined 3D structures or with intrinsic disorder.
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Dates et versions

hal-01644564 , version 1 (09-01-2023)

Identifiants

Citer

Fabio Sterpone, Sébastien Doutreligne, Thanh Thuy Tran, Simone Melchionna, Marc Baaden, et al.. Multi-scale simulations of biological systems using the OPEP coarse-grained model. Biochemical and Biophysical Research Communications, 2018, 498 (2), pp.296-304. ⟨10.1016/j.bbrc.2017.08.165⟩. ⟨hal-01644564⟩
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