Enthalpy-entropy contributions to the potential of mean force of nanoscopic hydrophobic solutes.

The Journal of Physical Chemistry. B
Niharendu Choudhury, B Montgomery Pettitt

Abstract

Entropic and enthalpic contributions to the hydrophobic interaction between nanoscopic hydrophobic solutes, modeled as graphene plates in water, have been calculated using molecular dynamics simulations in the isothermal-isobaric (NPT) ensemble with free energy perturbation methodology. We find the stabilizing contribution to the free energy of association (contact pair formation) to be the favorable entropic part, the enthalpic contribution being highly unfavorable. The desolvation barrier is dominated by the unfavorable enthalpic contribution, despite a fairly large favorable entropic compensation. The enthalpic contributions, incorporating the Lennard-Jones solute-solvent terms, largely determine the stability of the solvent separated configuration. We decompose the enthalpy into a direct solute-solute term, the solute-solvent interactions, and the remainder that contains pressure-volume work as well as contributions due to solvent reorganization. The enthalpic contribution due to changes in water-water interactions arising from solvent reorganization around the solute molecules is shown to have major contribution in the solvent induced enthalpy change.

References

Aug 7, 1990·Biochemistry·K A Dill
Jul 13, 2000·Proceedings of the National Academy of Sciences of the United States of America·D M Huang, D Chandler
Jul 18, 2001·Journal of the American Chemical Society·S Shimizu, H S Chan
Aug 20, 1996·Proceedings of the National Academy of Sciences of the United States of America·G HummerL R Pratt
Oct 25, 2001·Journal of the American Chemical Society·H S Ashbaugh, M E Paulaitis
Nov 9, 2001·Nature·M S Sansom, P C Biggin
May 31, 2002·Nature·David Chandler
Aug 15, 2002·Chemical Reviews·Lawrence R Pratt, Andrew Pohorille
May 2, 2003·Nature·Philip Ball
Jan 1, 1959·Advances in Protein Chemistry·W KAUZMANN
Sep 26, 2003·Proceedings of the National Academy of Sciences of the United States of America·X HuangB J Berne
Apr 16, 2004·Proceedings of the National Academy of Sciences of the United States of America·Chitra SubramanianAlbrecht G von Arnim
Sep 14, 2004·Science·Ruhong ZhouBruce J Berne
Dec 2, 2004·Proceedings of the National Academy of Sciences of the United States of America·Subramanian VaitheeswaranGerhard Hummer
Mar 10, 2005·Journal of the American Chemical Society·Niharendu Choudhury, B Montgomery Pettitt
Jun 24, 2005·Proceedings of the National Academy of Sciences of the United States of America·Sowmianarayanan RajamaniShekhar Garde
Jul 21, 2006·The Journal of Physical Chemistry. B·Niharendu Choudhury, B Montgomery Pettitt

❮ Previous
Next ❯

Citations

Mar 28, 2007·Journal of the American Chemical Society·Niharendu Choudhury, B Montgomery Pettitt
Apr 19, 2011·The Journal of Physical Chemistry. a·Changsun Eun, Max L Berkowitz
Jul 12, 2012·The Journal of Physical Chemistry. B·Shuching OuBrad A Bauer
Apr 8, 2010·The Journal of Physical Chemistry. B·F Marty Ytreberg
Apr 4, 2007·Proceedings of the National Academy of Sciences of the United States of America·Justin L MacCallumD Peter Tieleman
Mar 26, 2014·The Journal of Physical Chemistry. B·Andrew W Long, Andrew L Ferguson
Jan 21, 2012·The Journal of Chemical Physics·Changsun Eun, Max L Berkowitz
Jun 21, 2011·The Journal of Chemical Physics·Lanyuan Lu, Gregory A Voth
Jul 10, 2009·The Journal of Chemical Physics·Niharendu Choudhury
Dec 6, 2006·The Journal of Chemical Physics·Shashwati Roy MajumderSwapan K Ghosh
Oct 9, 2012·The Journal of Chemical Physics·Malay Kumar Rana, Amalendu Chandra
Dec 2, 2011·The Journal of Chemical Physics·Ling SunLunjiang Tang
Jun 21, 2012·The Journal of Chemical Physics·Dibyendu Bandyopadhyay, Niharendu Choudhury
Sep 23, 2014·The Journal of Chemical Physics·Shu-Ching Ou, Sandeep Patel
Mar 3, 2012·Journal of Statistical Physics·Jesse J Howard, B Montgomery Pettitt
Dec 11, 2007·Journal of Colloid and Interface Science·Kuan-Chuan Fang, Cheng-I Weng
Jun 23, 2007·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Aziz GhoufiPatrice Malfreyt
Aug 19, 2009·Proteins·Takashi YoshidomeMasahiro Kinoshita
Oct 24, 2006·Biophysical Journal·Piotr DrabikAndriy Kovalenko
Oct 22, 2015·The Journal of Physical Chemistry. B·Chun I Wang, Chi C Hua
Mar 13, 2014·Advances in Colloid and Interface Science·Matej KandučRoland R Netz
Aug 26, 2016·Biophysical Journal·Justin A DrakeB Montgomery Pettitt
Aug 4, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Matej KandučRoland R Netz
Sep 3, 2014·Langmuir : the ACS Journal of Surfaces and Colloids·Brian D WallJohn D Tovar
Sep 19, 2017·Physical Chemistry Chemical Physics : PCCP·Masahiro Kinoshita, Tomohiko Hayashi
Aug 25, 2016·Nature Communications·Sanket A DeshmukhSubramanian K R S Sankaranarayanan
Dec 18, 2018·Physical Chemistry Chemical Physics : PCCP·Vikas Dubey, Snehasis Daschakraborty
Nov 26, 2019·Protein Science : a Publication of the Protein Society·Lisa M RamirezJayanti Pande
Dec 24, 2019·Physical Chemistry Chemical Physics : PCCP·Kenji Mochizuki
Mar 7, 2020·Physical Chemistry Chemical Physics : PCCP·Shakkira Erimban, Snehasis Daschakraborty
May 1, 2017·The Journal of Chemical Physics·Matej Kanduč, Roland R Netz
Dec 30, 2020·Proceedings of the National Academy of Sciences of the United States of America·Jacob I MonroeM Scott Shell

❮ 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.