Accurate hydration free energies at a wide range of temperatures from 3D-RISM

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

We present a new model for computing hydration free energies by 3D reference interaction site model (3D-RISM) that uses an appropriate initial state of the system (as suggested by Sergiievskyi et al.). The new adjustment to 3D-RISM theory significantly improves hydration free energy predictions for various classes of organic molecules at both ambient and non-ambient temperatures. An extensive benchmarking against experimental data shows that the accuracy of the model is comparable to (much more computationally expensive) molecular dynamics simulations. The calculations can be readily performed with a standard 3D-RISM algorithm. In our work, we used an open source package AmberTools; a script to automate the whole procedure is available on the web (https://github.com/ MTS-Strathclyde/ISc)
LanguageEnglish
Article number091105
Number of pages6
JournalJournal of Chemical Physics
Volume142
Issue number9
Early online date6 Mar 2015
DOIs
Publication statusPublished - 7 Mar 2015

Fingerprint

Hydration
Free energy
hydration
free energy
interactions
Temperature
temperature
Benchmarking
ambient temperature
Molecular dynamics
adjusting
molecular dynamics
Molecules
Computer simulation
predictions
molecules
simulation

Keywords

  • 3DRISM
  • hydration free energy
  • temperature-dependence
  • solvation
  • hydration
  • thermodynamics
  • integral equation theory of molecular liquids
  • chemistry
  • physics
  • molecular simulation

Cite this

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abstract = "We present a new model for computing hydration free energies by 3D reference interaction site model (3D-RISM) that uses an appropriate initial state of the system (as suggested by Sergiievskyi et al.). The new adjustment to 3D-RISM theory significantly improves hydration free energy predictions for various classes of organic molecules at both ambient and non-ambient temperatures. An extensive benchmarking against experimental data shows that the accuracy of the model is comparable to (much more computationally expensive) molecular dynamics simulations. The calculations can be readily performed with a standard 3D-RISM algorithm. In our work, we used an open source package AmberTools; a script to automate the whole procedure is available on the web (https://github.com/ MTS-Strathclyde/ISc)",
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Accurate hydration free energies at a wide range of temperatures from 3D-RISM. / Misin, Maksim; Fedorov, Maxim V.; Palmer, David S.

In: Journal of Chemical Physics, Vol. 142, No. 9, 091105, 07.03.2015.

Research output: Contribution to journalArticle

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AU - Fedorov, Maxim V.

AU - Palmer, David S.

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KW - hydration free energy

KW - temperature-dependence

KW - solvation

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KW - thermodynamics

KW - integral equation theory of molecular liquids

KW - chemistry

KW - physics

KW - molecular simulation

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