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나노물질 및 화학반응 연구단
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Implicit vs. Explicit Solvent Models for Calculating X-ray Solution Scattering Curves

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Title
Implicit vs. Explicit Solvent Models for Calculating X-ray Solution Scattering Curves
Author(s)
Prabhakar Ganesan; Jong Goo Kim; Lee J.H.; Kim J.; Hyotcherl Ihee
Publication Date
2015-03
Journal
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.36, no.3, pp.955 - 962
Publisher
KOREAN CHEMICAL SOC
Abstract
Theoretical calculation of X-ray solution scattering curves of proteins in the solution phase is strongly influenced by solvent contributions in the form of solvent-excluded volume and hydration layer that are generally represented either implicitly or explicitly. To investigate the effect of the implicit and explicit solvent models on the calculated scattering curves, we developed a new program, X-ray Solution Scattering (XSoS) based on implicit (XSoS-implicit) and explicit (XSoS-explicit) solvent models. Both XSoS-implicit and XSoS-explicit can calculate X-ray solution scattering curves with high accuracy. Overall, the implicit solvent model has practical advantages over the explicit solvent model for the analysis of experimental X-ray solution scattering data. © 2015 Korean Chemical Society, & Wiley-VCH Verlag GmbH & Co. KGaA
URI
https://pr.ibs.re.kr/handle/8788114/2110
ISSN
0253-2964
Appears in Collections:
Center for Nanomaterials and Chemical Reactions(나노물질 및 화학반응 연구단) > Journal Papers (저널논문)
Files in This Item:
201502_Implicit vs. Explicit Solvent Models for Calculating X-ray Solution Scattering Curves_Korean Chemical Society.pdfDownload

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