Structural Models and Molecular Thermodynamics of Hydration of Ions and Small Molecules

David M. Rogers; Dian Jiao; Lawrence R. Pratt; Susan B. Rempe

doi:10.1016/B978-0-444-59440-2.00004-1

Structural Models and Molecular Thermodynamics of Hydration of Ions and Small Molecules

David M. Rogers, Dian Jiao, Lawrence R. Pratt, Susan B. Rempe

Advanced Computing for Chemistry and Mat

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

53 Scopus citations

Abstract

Solution equilibria are at the core of solvent-catalyzed reactions, solute separations, drug delivery, vapor partitioning and interfacial phenomena. Molecular simulation using thermodynamic integration or perturbation theory allows the calculation of these equilibria from parameterized force field models; however, the statistical many-body nature of solution environments inevitably complicates molecular interpretations of these phenomena. If our goal is molecular understanding in addition to prediction, then the statistical thermodynamic theories designed for mechanistic insight from structural analyses are especially important. In this report, we survey recent advances in the thermodynamic analysis of rigorous local structural models based on chemical structure.

Original language	English
Title of host publication	Annual Reports in Computational Chemistry
Publisher	Elsevier Ltd
Pages	71-127
Number of pages	57
DOIs	https://doi.org/10.1016/B978-0-444-59440-2.00004-1
State	Published - 2012

Publication series

Name	Annual Reports in Computational Chemistry
Volume	8
ISSN (Print)	1574-1400

Funding

Part of this material is based upon work supported by Sandia’s Laboratory Directed Research and Development and part is based upon work supported by the National Science Foundation under the NSF EPSCoR Cooperative Agreement No. EPS-1003897, with additional support from the Louisiana Board of Regents. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-AC04-94AL85000. LRP thanks Dilip Asthagiri for helpful discussions and collaborations in development of the molecular quasi-chemical approach. SBR thanks Sameer Varma for collaborations in development and applications of QCT to protein-binding sites.

Keywords

Carbonic anhydrase
Chelation
Chemical equilibrium
Inter-ionic correlations
Ion coordination
Ion selectivity
Partition coefficient
Poisson-Boltzmann theory
Potential distribution theory
Protein-ligand association
Quasi-chemical theory

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10.1016/B978-0-444-59440-2.00004-1

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abstract = "Solution equilibria are at the core of solvent-catalyzed reactions, solute separations, drug delivery, vapor partitioning and interfacial phenomena. Molecular simulation using thermodynamic integration or perturbation theory allows the calculation of these equilibria from parameterized force field models; however, the statistical many-body nature of solution environments inevitably complicates molecular interpretations of these phenomena. If our goal is molecular understanding in addition to prediction, then the statistical thermodynamic theories designed for mechanistic insight from structural analyses are especially important. In this report, we survey recent advances in the thermodynamic analysis of rigorous local structural models based on chemical structure.",

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AU - Pratt, Lawrence R.

AU - Rempe, Susan B.

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AB - Solution equilibria are at the core of solvent-catalyzed reactions, solute separations, drug delivery, vapor partitioning and interfacial phenomena. Molecular simulation using thermodynamic integration or perturbation theory allows the calculation of these equilibria from parameterized force field models; however, the statistical many-body nature of solution environments inevitably complicates molecular interpretations of these phenomena. If our goal is molecular understanding in addition to prediction, then the statistical thermodynamic theories designed for mechanistic insight from structural analyses are especially important. In this report, we survey recent advances in the thermodynamic analysis of rigorous local structural models based on chemical structure.

KW - Carbonic anhydrase

KW - Chelation

KW - Chemical equilibrium

KW - Inter-ionic correlations

KW - Ion coordination

KW - Ion selectivity

KW - Partition coefficient

KW - Poisson-Boltzmann theory

KW - Potential distribution theory

KW - Protein-ligand association

KW - Quasi-chemical theory

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EP - 127

BT - Annual Reports in Computational Chemistry

PB - Elsevier Ltd

ER -

Structural Models and Molecular Thermodynamics of Hydration of Ions and Small Molecules

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