Behavior of Proteins under Pressure from Experimental Pressure-Dependent Structures

被引:5
作者
Fernandez del Rio, Beatriz [1 ]
Rey, Antonio [1 ]
机构
[1] Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis, E-28040 Madrid, Spain
关键词
COLI DIHYDROFOLATE-REDUCTASE; ENERGY LANDSCAPE; HYDROPHOBIC INTERACTIONS; STATE ENSEMBLE; GO MODEL; LYSOZYME; DYNAMICS; INSIGHTS; INTERMEDIATE; DENATURATION;
D O I
10.1021/acs.jpcb.1c03313
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Structure-based models are coarse-grained representations of the interactions responsible for the protein folding process. In their simplest form, they use only the native contact map of a given protein to predict the main features of its folding process by computer simulation. Given their limitations, these models are frequently complemented with sequence-dependent contributions or additional information. Specifically, to analyze the effect of pressure on the folding/unfolding transition, special forms of these interaction potentials are employed, which may a priori determine the outcome of the simulations. In this work, we have tried to keep the original simplicity of structure-based models. Therefore, we have used folded structures that have been experimentally determined at different pressures to define native contact maps and thus interactions dependent on pressure. Despite the apparently tiny structural differences induced by pressure, our simulation results provide different thermodynamic and kinetic behaviors, which roughly correspond to experimental observations (when there is a possible comparison) of two proteins used as benchmarks, hen egg-white lysozyme and dihydrofolate reductase. Therefore, this work shows the feasibility of using experimental native structures at different pressures to analyze the global effects of this physical property on the protein folding process.
引用
收藏
页码:6179 / 6191
页数:13
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