Intrinsically Disordered Proteins Can Behave as Different Polymers across Their Conformational Ensemble.

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Tác giả: Jean-Louis Barrat, Saikat Chakraborty, Tatiana I Morozova

Ngôn ngữ: eng

Ký hiệu phân loại: 620.192 Polymers

Thông tin xuất bản: United States : The journal of physical chemistry. B , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 473612

Intrinsically disordered proteins (IDPs) are macromolecules, which in contrast to well-folded proteins explore a large number of conformationally heterogeneous states. In this work, we investigate the conformational space of the disordered protein β-casein using Hamiltonian replica exchange atomistic molecular dynamics (MD) simulations in explicit water. The energy landscape contains a global minimum along with two shallow funnels. Employing static polymeric scaling laws separately for individual funnels, we find that they cannot be described by the same polymeric scaling exponent. Around the global minimum, the conformations are globular, whereas in the vicinity of local minima, we recover coil-like scaling. To elucidate the implications of structural diversity on equilibrium dynamics, we initiated standard MD simulations in the
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