Molecular dynamics free energy calculations to assess the possibility of water existence in protein nonpolar cavities.

Abstract:

:Are protein nonpolar cavities filled with water molecules? Although many experimental and theoretical investigations have been done, particularly for the nonpolar cavity of IL-1 beta, the results are still conflicting. To study this problem from the thermodynamic point of view, we calculated hydration free energies of four protein nonpolar cavities by means of the molecular dynamics thermodynamic integration method. In addition to the IL-1 beta cavity (69 A(3)), we selected the three largest nonpolar cavities of AvrPphB (81 A(3)), Trp repressor (87 A(3)), and hemoglobin (108 A(3)) from the structural database, in view of the simulation result from another study that showed larger nonpolar cavities are more likely to be hydrated. The calculations were performed with flexible and rigid protein models. The calculated free energy changes were all positive; hydration of the nonpolar cavities was energetically unfavorable for all four cases. Because hydration of smaller cavities should happen more rarely, we conclude that existing protein nonpolar cavities are not likely to be hydrated. Although a possibility remains for much larger nonpolar cavities, such cases are not found experimentally. We present a hypothesis to explain this: hydrated nonpolar cavities are quite unstable and the conformation could not be maintained.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Oikawa M,Yonetani Y

doi

10.1016/j.bpj.2010.01.029

subject

Has Abstract

pub_date

2010-06-16 00:00:00

pages

2974-83

issue

12

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(10)00173-6

journal_volume

98

pub_type

杂志文章
  • Spontaneous contractility-mediated cortical flow generates cell migration in three-dimensional environments.

    abstract::We present a model of cell motility generated by actomyosin contraction of the cell cortex. We identify, analytically, dynamical instabilities of the cortex and show that they yield steady-state cortical flows, which, in turn, can induce cell migration in three-dimensional environments. This mechanism relies on the re...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2011.07.038

    authors: Hawkins RJ,Poincloux R,Bénichou O,Piel M,Chavrier P,Voituriez R

    更新日期:2011-09-07 00:00:00

  • Permeation in ionic channels: a statistical rate theory approach.

    abstract::A novel way to model permeation through ionic channels is formulated. Our method does not require that equilibrium exists in the channel or at the channel interfaces. In addition, the potential profile does not need to be specified and the assumption of constant field across the membrane does not need to be made. Our ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(93)81095-6

    authors: Skinner FK,Ward CA,Bardakjian BL

    更新日期:1993-08-01 00:00:00

  • Structural rigidity of paranemic crossover and juxtapose DNA nanostructures.

    abstract::Crossover motifs are integral components for designing DNA-based nanostructures and nanomechanical devices due to their enhanced rigidity compared to the normal B-DNA. Although the structural rigidity of the double helix B-DNA has been investigated extensively using both experimental and theoretical tools, to date the...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2011.08.007

    authors: Santosh M,Maiti PK

    更新日期:2011-09-21 00:00:00

  • A Brownian dynamics study of the interactions of the luminal domains of the cytochrome b6f complex with plastocyanin and cytochrome c6: the effects of the Rieske FeS protein on the interactions.

    abstract::The availability of the structures of the cytochrome b6f complex (cyt b6f), plastocyanin (PC), and cytochrome c6 (cyt c6) from Chlamydomonas reinhardtii allowed us, for the first time, to model electron transfer interactions between the luminal domains of this complex (including cyt f and the Rieske FeS protein) and i...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.106.085936

    authors: Haddadian EJ,Gross EL

    更新日期:2006-10-01 00:00:00

  • Deviation from homeoviscous adaptation in Escherichia coli membranes.

    abstract::The process by which an organism changes the composition of its membranal fatty acids in response to growth temperature, so as to maintain optimal membrane functioning, is known as homeoviscous adaptation (HA). One expression of HA is the constancy of the fluorescence polarization (P) of the lipophilic probe 1,6-diphe...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(90)82578-9

    authors: Parola AH,Ibdah M,Gill D,Zaritsky A

    更新日期:1990-03-01 00:00:00

  • ATP-sensitive potassium channel and bursting in the pancreatic beta cell. A theoretical study.

    abstract::Based on the existence of ATP-sensitive potassium channels in the plasma membrane of pancreatic beta cells, we develop a quantitative explanation of the electrical activity observed in pancreatic islets. The proposed mechanism involves the voltage-dependent inward calcium and outward potassium currents described by Ro...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(89)82669-4

    authors: Keizer J,Magnus G

    更新日期:1989-08-01 00:00:00

  • The Role of Lipid Interactions in Simulations of the α-Hemolysin Ion-Channel-Forming Toxin.

    abstract::Molecular dynamics simulations were performed to describe the function of the ion-channel-forming toxin α-hemolysin (αHL) in lipid membranes that were composed of either 1,2-diphytanoyl-sn-glycero-3-phospho-choline or 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-choline. The simulations highlight the importance of lipid ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2018.09.009

    authors: Guros NB,Balijepalli A,Klauda JB

    更新日期:2018-11-06 00:00:00

  • The use of variable density self-assembled monolayers to probe the structure of a target molecule.

    abstract::VP16, a protein encoded by herpes simplex virus, has a well-characterized 78 amino acid acidic activation domain. When tethered to DNA, tandem repeats of an eight amino acid motif taken from this region stimulate the transcription of a nearby gene. This work addresses how these minimal activation motifs interact with ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(98)77640-4

    authors: Bamdad C

    更新日期:1998-10-01 00:00:00

  • Factors influencing local membrane curvature induction by N-BAR domains as revealed by molecular dynamics simulations.

    abstract::N-BAR domains are protein modules that bind to and induce curvature in membranes via a charged concave surface and N-terminal amphipathic helices. Recently, molecular dynamics simulations have demonstrated that the N-BAR domain can induce a strong local curvature that matches the curvature of the BAR domain surface fa...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.107.121160

    authors: Blood PD,Swenson RD,Voth GA

    更新日期:2008-08-01 00:00:00

  • Understanding ion conductance on a molecular level: an all-atom modeling of the bacterial porin OmpF.

    abstract::All-atom molecular dynamics simulations of the ion current through OmpF, the major porin in the outer membrane of Escherichia coli, were performed. Starting from the crystal structure, the all-atom modeling allows us to calculate a parameter-free ion conductance in semiquantitative agreement with experiment. Discrepan...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2009.07.018

    authors: Pezeshki S,Chimerel C,Bessonov AN,Winterhalter M,Kleinekathöfer U

    更新日期:2009-10-07 00:00:00

  • Background Suppression in Imaging Gold Nanorods through Detection of Anti-Stokes Emission.

    abstract::Metallic nanoparticles have opened the possibility of imaging, tracking, and manipulating biological samples without time limitations. Their low photoluminescence quantum yield, however, makes them hard to detect under high background conditions. In this study we show that it is possible to image gold nanorods by dete...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2016.10.035

    authors: Carattino A,Keizer VIP,Schaaf MJM,Orrit M

    更新日期:2016-12-06 00:00:00

  • The mechanism of detergent solubilization of lipid bilayers.

    abstract::Multiple data are available on the self-assembly of mixtures of bilayer-forming amphiphiles, particularly phospholipids and micelle-forming amphiphiles, commonly denoted detergents. The structure of such mixed assemblies has been thoroughly investigated, described in phase diagrams, and theoretically rationalized in t...

    journal_title:Biophysical journal

    pub_type: 杂志文章,评审

    doi:10.1016/j.bpj.2013.06.007

    authors: Lichtenberg D,Ahyayauch H,Goñi FM

    更新日期:2013-07-16 00:00:00

  • Ligand Entry into Fatty Acid Binding Protein via Local Unfolding Instead of Gap Widening.

    abstract::Fatty acid binding proteins play an important role in the transportation of fatty acids. Despite intensive studies, how fatty acids enter the protein cavity for binding is still controversial. Here, a gap-closed variant of human intestinal fatty acid binding protein was generated by mutagenesis, in which the gap is lo...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2019.12.005

    authors: Xiao T,Lu Y,Fan JS,Yang D

    更新日期:2020-01-21 00:00:00

  • Dynamics of myosin-driven skeletal muscle contraction: I. Steady-state force generation.

    abstract::Skeletal muscle contraction is a canonical example of motor-driven force generation. Despite the long history of research in this topic, a mechanistic explanation of the collective myosin force generation is lacking. We present a theoretical model of muscle contraction based on the conformational movements of individu...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.104.056846

    authors: Lan G,Sun SX

    更新日期:2005-06-01 00:00:00

  • Endocytosis Is a Key Mode of Interaction between Extracellular β-Amyloid and the Cell Membrane.

    abstract::Interactions between amyloid-β peptide (Aβ) and the cell membrane include interaction with membrane lipids and binding to membrane receptors, both of which are considered to be the toxicity mechanisms of Aβ. However, it is unclear whether both mechanisms lead to cytotoxicity. Thus, we aimed to analyze these two mechan...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2020.07.035

    authors: Shi JM,Zhu L,Lan X,Zhao DW,He YJ,Sun ZQ,Wu D,Li HY

    更新日期:2020-09-15 00:00:00

  • Activation of skinned trabeculae of the guinea pig induced by laser photolysis of caged ATP.

    abstract::The kinetics of force production in chemically skinned trabeculae from the guinea pig were studied by laser photolysis of caged ATP in the presence of Ca2+. Preincubation of the tissue during rigor with the enzyme apyrase was used to reduce the population of MgADP-bound cross-bridges (Martin and Barsotti, 1994). In un...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(94)80676-9

    authors: Martin H,Barsotti RJ

    更新日期:1994-11-01 00:00:00

  • The EF loop in green proteorhodopsin affects conformation and photocycle dynamics.

    abstract::The proteorhodopsin family consists of retinal proteins of marine bacterial origin with optical properties adjusted to their local environments. For green proteorhodopsin, a highly specific mutation in the EF loop, A178R, has been found to cause a surprisingly large redshift of 20 nm despite its distance from the chro...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2013.06.014

    authors: Mehler M,Scholz F,Ullrich SJ,Mao J,Braun M,Brown LJ,Brown RC,Fiedler SA,Becker-Baldus J,Wachtveitl J,Glaubitz C

    更新日期:2013-07-16 00:00:00

  • Protein-induced surface structuring in myelin membrane monolayers.

    abstract::Monolayers prepared from myelin conserve all the compositional complexity of the natural membrane when spread at the air-water interface. They show a complex pressure-dependent surface pattern that, on compression, changes from the coexistence of two liquid phases to a viscous fractal phase embedded in a liquid phase....

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.107.112441

    authors: Rosetti CM,Maggio B

    更新日期:2007-12-15 00:00:00

  • Polarized infrared spectroscopy of oriented purple membrane.

    abstract::Polarized Fourier transform infrared spectroscopy has been used to study the structure of purple membrane from Halobacterium halobium. Membranes were oriented by drying a suspension of membrane fragments onto Irtran-4 slides. Dichroism measurements of the amide I, II and A peaks were used to find the average spatial o...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(79)85317-5

    authors: Rothschild KJ,Clark NA

    更新日期:1979-03-01 00:00:00

  • Insights into the ClC-4 transport mechanism from studies of Zn2+ inhibition.

    abstract::The CLC family of chloride channels and transporters is a functionally diverse group of proteins important in a wide range of physiological processes. ClC-4 and ClC-5 are localized to endosomes and seem to play roles in the acidification of these compartments. These proteins were recently shown to function as Cl(-)/H(...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.108.137158

    authors: Osteen JD,Mindell JA

    更新日期:2008-11-15 00:00:00

  • Correlation between electric field pulse induced long-lived permeabilization and fusogenicity in cell membranes.

    abstract::Electric field pulses have been reported to induce long-lived permeabilization and fusogenicity on cell membranes. The two membrane property alterations are under the control of the field strength, the pulse duration, and the number of pulses. Experiments on mammalian cells pulsed by square wave form pulses and then b...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(98)77898-1

    authors: Teissié J,Ramos C

    更新日期:1998-04-01 00:00:00

  • Heteropolymer collapse theory for protein folding in the pressure-temperature plane.

    abstract::We revisit a heteropolymer collapse theory originally introduced to explore how the balance between hydrophobic interactions and configurational entropy determines the thermal stability of globular proteins at ambient pressure. We generalize the theory by introducing a basic statistical mechanical treatment for how pr...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.106.081802

    authors: Cheung JK,Shah P,Truskett TM

    更新日期:2006-10-01 00:00:00

  • A flexible nanoarray approach for the assembly and probing of molecular complexes.

    abstract::Immobilization is a key step involved in probing molecular interactions using single-molecule force spectroscopy methods, including atomic force microscopy (AFM). To our knowledge, we describe a novel approach termed flexible nanoarray (FNA) in which the interaction between the two internally immobilized amyloid β pep...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2015.03.040

    authors: Krasnoslobodtsev AV,Zhang Y,Viazovkina E,Gall A,Bertagni C,Lyubchenko YL

    更新日期:2015-05-05 00:00:00

  • Events leading to the opening and closing of the exocytotic fusion pore have markedly different temperature dependencies. Kinetic analysis of single fusion events in patch-clamped mouse mast cells.

    abstract::The earliest event in exocytosis is the formation of a fusion pore, an aqueous channel that connects the lumen of a secretory granule with the extracellular space. We can observe the formation of individual fusion pores and their subsequent dilation or closure by measuring the changes in the admittance of patch-clampe...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(92)81884-2

    authors: Oberhauser AF,Monck JR,Fernandez JM

    更新日期:1992-03-01 00:00:00

  • Mg2+-paracrystal formation of tropomyosin as a condensation phenomenon. Effects of pH, salt, temperature, and troponin binding.

    abstract::Tropomyosin (Tm) paracrystal formation induced by Mg2+ was studied by monitoring increases in light scattering. Paracrystals formed above a critical Tm concentration with lag phases in the time courses at pH 7.5 and 6.0, indicating that condensation polymerization processes are involved. The kinetic data at pH 7.5 rea...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(89)82655-4

    authors: Ishii Y,Lehrer SS

    更新日期:1989-07-01 00:00:00

  • Multiplex SNP discrimination.

    abstract::Multiplex hybridization reactions of perfectly matched duplexes and duplexes containing a single basepair mismatch (SNPs) were investigated on DNA microarrays. Effects of duplex length, G-C percentage, and relative position of the SNP on duplex hybridization and SNP resolution were determined. Our theoretical model of...

    journal_title:Biophysical journal

    pub_type: 信件

    doi:10.1529/biophysj.107.105320

    authors: Fish DJ,Horne MT,Searles RP,Brewood GP,Benight AS

    更新日期:2007-05-15 00:00:00

  • Membrane on a chip: a functional tethered lipid bilayer membrane on silicon oxide surfaces.

    abstract::Tethered membranes have been proven during recent years to be a powerful and flexible biomimetic platform. We reported in a previous article on the design of a new architecture based on the self-assembly of a thiolipid on ultrasmooth gold substrates, which shows extremely good electrical sealing properties as well as ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.105.061374

    authors: Atanasov V,Knorr N,Duran RS,Ingebrandt S,Offenhäusser A,Knoll W,Köper I

    更新日期:2005-09-01 00:00:00

  • Near-infrared Fourier transform Raman and conventional Raman studies of calf gamma-crystallins in the lyophilized state and in solution.

    abstract::We present in this report a detailed structural study of calf gamma-crystallins both in the solid state and in solution by the newly developed technique of near-infrared (IR) Fourier transform (FT)-Raman spectroscopy as well as by the conventional Raman method. In comparison with conventional laser Raman spectroscopy,...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(91)82071-9

    authors: Chen WL,Nie SM,Kuck JF Jr,Yu NT

    更新日期:1991-08-01 00:00:00

  • An analytic solution to the Monod-Wyman-Changeux model and all parameters in this model.

    abstract::Starting from the Monod-Wyman-Changeux (MWC) model (Monod, J., J. Wyman, and J. P. Changeux. 1965. J. Mol. Biol. 12:88-118), we obtain an analytical expression for the slope of the Hill plot at any ligand concentration. Furthermore, we derive an equation satisfied by the ligand concentration at the position of maximum...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(89)82802-4

    authors: Zhou G,Ho PS,van Holde KE

    更新日期:1989-02-01 00:00:00

  • Quantitative Determination of the Probability of Multiple-Motor Transport in Bead-Based Assays.

    abstract::With their longest dimension typically being less than 100 nm, molecular motors are significantly below the optical-resolution limit. Despite substantial advances in fluorescence-based imaging methodologies, labeling with beads remains critical for optical-trapping-based investigations of molecular motors. A key exper...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2016.05.015

    authors: Li Q,King SJ,Gopinathan A,Xu J

    更新日期:2016-06-21 00:00:00