Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Xin XinDunyou Wang

Abstract

We present a hybrid solvation model with first solvation shell to calculate solvation free energies. This hybrid model combines the quantum mechanics and molecular mechanics methods with the analytical expression based on the Born solvation model to calculate solvation free energies. Based on calculated free energies of solvation and reaction profiles in gas phase, we set up a unified scheme to predict reaction profiles in solution. The predicted solvation free energies and reaction barriers are compared with experimental results for twenty bimolecular nucleophilic substitution reactions. These comparisons show that our hybrid solvation model can predict reliable solvation free energies and reaction barriers for chemical reactions of small molecules in aqueous solution.

References

Jul 22, 1998·Journal of Hepatology·G V PapatheodoridisA K Burroughs
Oct 14, 2000·Annual Review of Physical Chemistry·D Bashford, D A Case
Jun 28, 2002·Nature·Mark E TuckermanMichele Parrinello
May 21, 2005·Physical Review Letters·Thomas H Rod, Ulf Ryde
Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi
Jul 21, 2006·The Journal of Physical Chemistry. B·Rosa Ramirez, Daniel Borgis
Sep 13, 2006·The Journal of Chemical Physics·Ye MeiJohn Z H Zhang
Jan 15, 2008·The Journal of Chemical Physics·Christopher J WoodsAdrian J Mulholland
Jun 3, 2008·Accounts of Chemical Research·Christopher J Cramer, Donald G Truhlar
Feb 13, 2010·Journal of Chemical Theory and Computation·David L MobleyKen A Dill
Sep 29, 2011·The Journal of Physical Chemistry. a·Hongyun YinMarat Valiev
Feb 2, 2013·Physical Review Letters·Issei NakamuraZhen-Gang Wang
Mar 19, 2013·Journal of Chemical Theory and Computation·Zuojun GuoJianwei Che
Jul 11, 2013·The Journal of Physical Chemistry. B·Timothy T DuignanBarry W Ninham
Mar 14, 2014·Journal of Computer-aided Molecular Design·Jia FuJianzhong Wu
Jun 25, 2014·Physical Chemistry Chemical Physics : PCCP·Aleksandr V MarenichDonald G Truhlar
Jul 20, 2014·Biochimica Et Biophysica Acta·Fernanda DuarteShina C L Kamerlin
May 20, 2015·The Journal of Physical Chemistry. B·Chris SampsonChris-Kriton Skylaris
Jan 6, 2016·Journal of Chemical Theory and Computation·Xiangyu JiaYe Mei
Aug 27, 2016·Molecular Simulation·Xiya LuQiang Cui
Nov 16, 2016·Physical Chemistry Chemical Physics : PCCP·Peng LiuYulong Xu
Jul 12, 2017·The Journal of Physical Chemistry. a·István Szabó, Gábor Czakó
Oct 7, 2017·The Journal of Physical Chemistry. a·István Szabó, Gábor Czakó
Mar 25, 2019·The Journal of Chemical Physics·Hideaki TakahashiAkihiro Morita

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Faraday Discussions of the Chemical Society
Protein Engineering
W G RichardsC A Reynolds
Journal of Molecular Graphics & Modelling
Hwanho ChoiHwangseo Park
© 2021 Meta ULC. All rights reserved