ArticleThe journal of physical chemistry. B2013
Entropy from state probabilities: hydration entropy of cations.
Article in The journal of physical chemistry. B, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- X-Entropy: A Parallelized Kernel Density Estimator with Automated Bandwidth Selection to Calculate Entropy.Journal of chemical information and modeling · 2021Article
- Catalytic Activity of Alkali Metal Cations for the Chemical Oxygen Reduction Reaction in a Biphasic Liquid System Probed by Scanning Electrochemical Microscopy.Chemistry (Weinheim an der Bergstrasse, Germany) · 2020Article
- Bridging solvent molecules mediate RNase A - Ligand binding.PloS one · 2019Article
- Entropy connects water structure and dynamics in protein hydration layer.Physical chemistry chemical physics : PCCP · 2018Article
- Site-to-site interdomain communication may mediate different loss-of-function mechanisms in a cancer-associated NQO1 polymorphism.Scientific reports · 2017Article
- Determinants of Macromolecular Specificity from Proteomics-Derived Peptide Substrate Data.Current protein & peptide science · 2017Review
- Enthalpic and Entropic Contributions to Hydrophobicity.Journal of chemical theory and computation · 2016Article
- Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD.Journal of chemical theory and computation · 2016Article
- Conformational dynamics is key to understanding loss-of-function of NQO1 cancer-associated polymorphisms and its correction by pharmacological ligands.Scientific reports · 2016Article
- Intrinsic flexibility of NLRP pyrin domains is a key factor in their conformational dynamics, fold stability, and dimerization.Protein science : a publication of the Protein Society · 2015Article
- Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin.PloS one · 2015Article
- Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimation.Journal of computational chemistry · 2014Article
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
Entropy is an important energetic quantity determining the progression of chemical processes. We propose a new approach to obtain hydration entropy directly from probability density functions in state space. We demonstrate the validity of our approach for a series of cations in aqueous solution. Extensive validation of simulation results was performed. Our approach does not make prior assumptions about the shape of the potential energy landscape and is capable of calculating accurate hydration entropy values. Sampling times in the low nanosecond range are sufficient for the investigated ionic systems. Although the presented strategy is at the moment limited to systems for which a scalar order parameter can be derived, this is not a principal limitation of the method. The strategy presented is applicable to any chemical system where sufficient sampling of conformational space is accessible, for example, by computer simulations.
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