Quasi-chemical theory of cosolvent hydrophobic preferential interactions

The Journal of Physical Chemistry. B
M Hamsa PriyaMichael E Paulaitis

Abstract

Cosolvent hydrophobic preferential interactions with methane in aqueous methanol solutions are evaluated on the basis of the solute excess chemical potential derived from molecular simulations using the quasi-chemical (QC) theory generalization of the potential distribution theorem (PDT). We find that the methane-methanol preferential interaction parameter derived from QC theory quantitatively captures the favorable solvation of methane in methanol solutions in terms of important local solute-solvent (water and methanol) intermolecular interactions within a defined inner shell around the solute, and nonlocal solute interactions with solvent molecules outside this inner shell. Moreover, a unique inner shell can be defined such that the preferential interaction parameter is derived exclusively from the free energy of cavity formation in the aqueous cosolvent solution without the solute, where this cavity corresponds to the specified inner shell, and the mean interaction or binding energy of the solute with solvent molecules outside this inner shell. This inner-shell definition leads to a description of solute-cosolvent preferential interactions in which the molecular details of those interactions are derived from the effect of co...Continue Reading

References

Jan 1, 1993·Annual Review of Biophysics and Biomolecular Structure·S B Zimmerman, A P Minton
Feb 1, 1996·Protein Science : a Publication of the Protein Society·T Y Lin, S N Timasheff
Nov 7, 1999·The Journal of Biological Chemistry·D S YangP E Fraser
Apr 13, 2000·Proceedings of the National Academy of Sciences of the United States of America·V A ParsegianD C Rau
Apr 1, 1992·Proceedings of the National Academy of Sciences of the United States of America·L R Pratt, A Pohorille
Jan 1, 1990·Journal of the American Chemical Society·A Pohorille, L R Pratt
Aug 20, 1996·Proceedings of the National Academy of Sciences of the United States of America·G HummerL R Pratt
Nov 7, 2002·Advances in Protein Chemistry·Michael E Paulaitis, Lawrence R Pratt
May 1, 1995·Acta Crystallographica. Section D, Biological Crystallography·R Sousa
Feb 17, 2005·Journal of the American Chemical Society·Daniel HarriesV Adrian Parsegian
Aug 23, 2005·Biophysical Journal·Jörg RösgenDavid Wayne Bolen
Dec 27, 2005·The Journal of Physical Chemistry. B·Oliver Konrad, Timm Lankau
Jun 3, 2006·Biological Chemistry·R John Ellis, Allen P Minton
Jul 21, 2006·The Journal of Physical Chemistry. B·Tuhin GhoshShekhar Garde
Aug 11, 2006·Proceedings of the National Academy of Sciences of the United States of America·Zoya Ignatova, Lila M Gierasch
Nov 8, 2006·Protein Science : a Publication of the Protein Society·Bryan W BergerEric W Kaler
Apr 24, 2007·The Journal of Physical Chemistry. B·Hironori Kokubo, B Montgomery Pettitt
Jul 31, 2007·Journal of the American Chemical Society·D AsthagiriL R Pratt
May 6, 2008·Acta Crystallographica. Section D, Biological Crystallography·Rajendrakumar A GosaviConstance A Schall
Aug 25, 2009·The Journal of Physical Chemistry. B·Diwakar ShuklaBernhardt L Trout
Apr 29, 2010·The Journal of Chemical Physics·S Utiramerur, M E Paulaitis
Jul 27, 2010·Chemical Communications : Chem Comm·Regina Politi, Daniel Harries
Oct 12, 2010·The Journal of Physical Chemistry. B·Diwakar Shukla, Bernhardt L Trout
May 17, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Florian EversClaus Czeslik
Jul 19, 2011·Advanced Drug Delivery Reviews·Diwakar ShuklaBernhardt L Trout
Aug 10, 2011·The Journal of Chemical Physics·Safir MerchantD Asthagiri
Oct 14, 2011·The Journal of Physical Chemistry. B·M Hamsa PriyaM E Paulaitis
Jan 18, 2010·Chemical Physics Letters·D AsthagiriS Varma

❮ Previous
Next ❯

Citations

Dec 21, 2013·The Journal of Physical Chemistry. B·Pulikallu SashiAbani K Bhuyan
Aug 12, 2021·Journal of Chemical Information and Modeling·Smrithi SundarM Hamsa Priya

❮ 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.