Hydration free energies of molecular ions from theory and simulation

Maksim Misin; Maxim V. Fedorov; David S. Palmer

doi:10.1021/acs.jpcb.5b10809

Hydration free energies of molecular ions from theory and simulation

Maksim Misin, Maxim V. Fedorov, David S. Palmer

Research output: Contribution to journal › Article › peer-review

63 Citations (Scopus)

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Abstract

We present a theoretical/computational framework for accurate calculation of hydration free energies of ionized molecular species. The method is based on a molecular theory, 3D-RISM, combined with a recently developed pressure correction (PC+). The 3D-RISM/PC+ model can provide ∼3 kcal/mol hydration free energy accuracy for a large variety of ionic compounds, provided that the Galvani potential of water is taken into account. The results are compared with direct atomistic simulations. Several methodological aspects of hydration free energy calculations for charged species are discussed.

Original language	English
Pages (from-to)	975-983
Number of pages	9
Journal	Journal of Physical Chemistry B
Volume	120
Issue number	5
Early online date	27 Jan 2016
DOIs	https://doi.org/10.1021/acs.jpcb.5b10809
Publication status	Published - 11 Feb 2016

Keywords

hydration free energies
solvation
3D-RISM
molecular dynamics

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10.1021/acs.jpcb.5b10809

Misin-etal-JOPCB-2016-Hydration-free-energies-of-molecular-ions-from-theoryAccepted author manuscript, 1.07 MB

David Palmer
- david.palmerstrath.acuk
- SUPA
- Pure And Applied Chemistry - Reader
Person: Academic

IETSOL: CALCULATION OF PHARMACOKINETIC PROPERTIES OF DRUGLIKE MOLECULES USING INTEGRAL EQUATION THEORY
Palmer, D. (Principal Investigator) & Fedorov, M. (Principal Investigator)
1/02/12 → 31/01/14
Project: Research Fellowship

ARCHIE-WeSt (UOSHPC)
Martin, R. (Manager)
University Of Strathclyde
Facility/equipment: Facility

Cite this

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title = "Hydration free energies of molecular ions from theory and simulation",

abstract = "We present a theoretical/computational framework for accurate calculation of hydration free energies of ionized molecular species. The method is based on a molecular theory, 3D-RISM, combined with a recently developed pressure correction (PC+). The 3D-RISM/PC+ model can provide ∼3 kcal/mol hydration free energy accuracy for a large variety of ionic compounds, provided that the Galvani potential of water is taken into account. The results are compared with direct atomistic simulations. Several methodological aspects of hydration free energy calculations for charged species are discussed.",

keywords = "hydration free energies , solvation, 3D-RISM, molecular dynamics ",

author = "Maksim Misin and Fedorov, {Maxim V.} and Palmer, {David S.}",

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doi = "10.1021/acs.jpcb.5b10809",

language = "English",

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T1 - Hydration free energies of molecular ions from theory and simulation

AU - Misin, Maksim

AU - Fedorov, Maxim V.

AU - Palmer, David S.

PY - 2016/2/11

Y1 - 2016/2/11

N2 - We present a theoretical/computational framework for accurate calculation of hydration free energies of ionized molecular species. The method is based on a molecular theory, 3D-RISM, combined with a recently developed pressure correction (PC+). The 3D-RISM/PC+ model can provide ∼3 kcal/mol hydration free energy accuracy for a large variety of ionic compounds, provided that the Galvani potential of water is taken into account. The results are compared with direct atomistic simulations. Several methodological aspects of hydration free energy calculations for charged species are discussed.

AB - We present a theoretical/computational framework for accurate calculation of hydration free energies of ionized molecular species. The method is based on a molecular theory, 3D-RISM, combined with a recently developed pressure correction (PC+). The 3D-RISM/PC+ model can provide ∼3 kcal/mol hydration free energy accuracy for a large variety of ionic compounds, provided that the Galvani potential of water is taken into account. The results are compared with direct atomistic simulations. Several methodological aspects of hydration free energy calculations for charged species are discussed.

KW - hydration free energies

KW - solvation

KW - 3D-RISM

KW - molecular dynamics

U2 - 10.1021/acs.jpcb.5b10809

DO - 10.1021/acs.jpcb.5b10809

M3 - Article

SN - 1520-6106

VL - 120

SP - 975

EP - 983

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 5

ER -

Hydration free energies of molecular ions from theory and simulation

Abstract

Keywords

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David Palmer

Projects

IETSOL: CALCULATION OF PHARMACOKINETIC PROPERTIES OF DRUGLIKE MOLECULES USING INTEGRAL EQUATION THEORY

Equipment

ARCHIE-WeSt (UOSHPC)

Cite this