Determination of Dynamical Heterogeneity from Dynamic Neutron Scattering of Proteins
| Autor: | Henry R. Glyde, Jeremy C. Smith, Derya Vural |
|---|---|
| Přispěvatelé: | Fakülteler, Fen - Edebiyat Fakültesi, Fizik Bölümü, Vural, Derya |
| Rok vydání: | 2018 |
| Předmět: |
0301 basic medicine
Physics 010304 chemical physics Hydrogen Biophysics Proteins chemistry.chemical_element Function (mathematics) Molecular Dynamics Simulation Neutron scattering 01 natural sciences Molecular physics Displacement (vector) Neutron Diffraction 03 medical and health sciences Molecular dynamics 030104 developmental biology Distribution (mathematics) Chain (algebraic topology) chemistry 0103 physical sciences Muramidase Dynamical heterogeneity |
| Zdroj: | Biophysical Journal. 114:2397-2407 |
| ISSN: | 0006-3495 |
| DOI: | 10.1016/j.bpj.2018.02.024 |
| Popis: | smith, jeremy c/0000-0002-2978-3227 WOS: 000432700300017 PubMed: 29580551 Motional displacements of hydrogen (H) in proteins can be measured using incoherent neutron-scattering methods. These displacements can also be calculated numerically using data from molecular dynamics simulations. An enormous amount of data on the average mean-square motional displacement (MSD) of H as a function of protein temperature, hydration, and other conditions has been collected. H resides in a wide spectrum of sites in a protein. Some H are tightly bound to molecular chains, and the H motion is dictated by that of the chain. Other H are quite independent. As a result, there is a distribution of motions and MSDs of H within a protein that is denoted dynamical heterogeneity. The goal of this paper is to incorporate a distribution of MSDs into models of the H incoherent intermediate scattering function, I(Q,t), that is calculated and observed. The aim is to contribute information on the distribution as well as on the average MSD from comparison of the models with simulations and experiment. For example, we find that simulations of I(Q, t) in lysozyme are well reproduced if the distribution of MSDs is bimodal with two broad peaks rather than a single broad peak. Department of Energy, Office of Basic Energy SciencesUnited States Department of Energy (DOE) [ER46680]; Genomic Science Program, Office of Biological and Environmental Research, United States Department of Energy [FWP ERKP752] This work was supported by the Department of Energy, Office of Basic Energy Sciences under contract number ER46680 (D.V. and H.R.G.) and by the Genomic Science Program, Office of Biological and Environmental Research, United States Department of Energy under contract FWP ERKP752 (J.C.S.). |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|