Salting-out effects by pressure-corrected 3D-RISM

被引：13

作者：

Misin, Maksim ^{[1
]}

Vainikka, Petteri A. ^{[2
]}

Fedorov, Maxim V. ^{[1
,3
]}

Palmer, David S. ^{[2
]}

机构：

[1] Univ Strathclyde, Dept Phys, SUPA, 107 Rottenrow, Glasgow G4 0NG, Lanark, Scotland

[2] Univ Strathclyde, Dept Pure & Appl Chem, 295 Cathedral St, Glasgow G1 1XL, Lanark, Scotland

[3] Skolkovo Inst Sci & Technol, 3 Nobel St, Moscow 143026, Russia

来源：

JOURNAL OF CHEMICAL PHYSICS | 2016年 / 145卷 / 19期

基金：

英国工程与自然科学研究理事会;

关键词：

POLYCYCLIC AROMATIC-HYDROCARBONS; SOLVATION-FREE-ENERGY; INTEGRAL-EQUATION; AQUEOUS-SOLUTIONS; OSMOTIC COEFFICIENTS; MOLECULAR-DYNAMICS; ORGANIC-COMPOUNDS; WATER; MODEL; IONS;

D O I：

10.1063/1.4966973

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：

We demonstrate that using a pressure corrected three-dimensional reference interaction site model one can accurately predict salting-out (Setschenow's) constants for a wide range of organic compounds in aqueous solutions of NaCl. The approach, based on classical molecular force fields, offers an alternative to more heavily parametrized methods. Published by AIP Publishing.

引用

页数：6

共 50 条

[41] Selective ion-binding by protein probed with the 3D-RISM theory
Yoshida, Norio
Phongphanphanee, Saree
Maruyama, Yutaka
Imai, Takashi
Hirata, Fumio
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (37) : 12042 - 12043
[42] Salting-in and salting-out effects of short amphiphilic molecules: a balance between specific ion effects and hydrophobicity
Mehringer, Johannes
Hofmann, Evamaria
Touraud, Didier
Koltzenburg, Sebastian
Kellermeier, Matthias
Kunz, Werner
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (02) : 1381 - 1391
[43] Salting-out phenomenon induced by the clathrate hydrates formation at high-pressure
Mendez, A. S. J.
Munoz-Iglesias, V.
Izquierdo-Ruiz, F.
Prieto-Ballesteros, O.
JOINT AIRAPT-25TH & EHPRG-53RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY, 2015, 2017, 950
[44] Effects of physicochemical properties of salting-out layer components on drug release
Tasaki, Hiroaki
Yoshida, Takayuki
Maeda, Atsushi
Katsuma, Masataka
Sako, Kazuhiro
INTERNATIONAL JOURNAL OF PHARMACEUTICS, 2009, 376 (1-2) : 13 - 21
[45] QM/MM/3D-RISM study of solvation and electronic structure of DNA
Yoshida, Norio
Hirata, Fumio
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 239
[46] Ion Counting from Explicit-Solvent Simulations and 3D-RISM
Giambasu, George M.
Luchko, Tyler
Herschlag, Daniel
York, Darrin M.
Case, David A.
BIOPHYSICAL JOURNAL, 2014, 106 (04) : 883 - 894
[47] Efficient implementation of 3D-RISM theory to the FMO method, and its applications
Yoshida, Norio
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 248
[48] Simulating biomolecules with implicit solvent models: GB, PB and 3D-RISM
Case, David
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252
[49] Stability of Unfolded and Folded Protein Structures Using a 3D-RISM with the RMDFT
Maruyama, Yutaka
Mitsutake, Ayori
JOURNAL OF PHYSICAL CHEMISTRY B, 2017, 121 (42): : 9881 - 9885
[50] Theoretical Study of CO Escaping Pathway in Myoglobin with the 3D-RISM Theory
Kiyota, Yasuomi
Hiraoka, Ryusuke
Yoshida, Norio
Maruyama, Yutaka
Imai, Takashi
Hirata, Fumio
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (11) : 3852 - +

← 1 2 3 4 5 →