The origin of nonmonotonic complex behavior and the effects of nonnative interactions on the diffusive properties of protein folding.

Abstract:

:We present a method for calculating the configurational-dependent diffusion coefficient of a globular protein as a function of the global folding process. Using a coarse-grained structure-based model, we determined the diffusion coefficient, in reaction coordinate space, as a function of the fraction of native contacts formed Q for the cold shock protein (TmCSP). We find nonmonotonic behavior for the diffusion coefficient, with high values for the folded and unfolded ensembles and a lower range of values in the transition state ensemble. We also characterized the folding landscape associated with an energetically frustrated variant of the model. We find that a low-level of frustration can actually stabilize the native ensemble and increase the associated diffusion coefficient. These findings can be understood from a mechanistic standpoint, in that the transition state ensemble has a more homogeneous structural content when frustration is present. Additionally, these findings are consistent with earlier calculations based on lattice models of protein folding and more recent single-molecule fluorescence measurements.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Oliveira RJ,Whitford PC,Chahine J,Wang J,Onuchic JN,Leite VB

doi

10.1016/j.bpj.2010.04.041

subject

Has Abstract

pub_date

2010-07-21 00:00:00

pages

600-8

issue

2

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(10)00539-4

journal_volume

99

pub_type

杂志文章
  • Thermodynamic analysis of chain-melting transition temperatures for monounsaturated phospholipid membranes: dependence on cis-monoenoic double bond position.

    abstract::Unsaturated phospholipid is the membrane component that is essential to the dynamic environment needed for biomembrane function. The dependence of the chain-melting transition temperature, T(t), of phospholipid bilayer membranes on the position, n(u), of the cis double bond in the glycerophospholipid sn-2 chain can be...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(99)76946-8

    authors: Marsh D

    更新日期:1999-08-01 00:00:00

  • Origins of individual swimming behavior in bacteria.

    abstract::Cells in a cloned population of coliform bacteria exhibit a wide range of swimming behaviors--a form of non-genetic individuality. We used computer models to examine the proposition that these variations are due to differences in the number of chemotaxis signaling molecules from one cell to the next. Simulations were ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(98)77777-X

    authors: Levin MD,Morton-Firth CJ,Abouhamad WN,Bourret RB,Bray D

    更新日期:1998-01-01 00:00:00

  • Plastoquinol diffusion in linear photosynthetic electron transport.

    abstract::The diffusion of plastoquinol and its binding to the cytochrome bf complex, which occurs during linear photosynthetic electron transport and is analogous to reaction sequences found in most energy-converting membranes, has been studied in intact thylakoid membranes. The flash-induced electron transfer between the late...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(90)82445-0

    authors: Mitchell R,Spillmann A,Haehnel W

    更新日期:1990-10-01 00:00:00

  • Tropomyosins Regulate the Severing Activity of Gelsolin in Isoform-Dependent and Independent Manners.

    abstract::The actin cytoskeleton fulfills numerous key cellular functions, which are tightly regulated in activity, localization, and temporal patterning by actin binding proteins. Tropomyosins and gelsolin are two such filament-regulating proteins. Here, we investigate how the effects of tropomyosins are coupled to the binding...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2017.11.3812

    authors: Kis-Bicskei N,Bécsi B,Erdődi F,Robinson RC,Bugyi B,Huber T,Nyitrai M,Talián GC

    更新日期:2018-02-27 00:00:00

  • Simulation of NMR data from oriented membrane proteins: practical information for experimental design.

    abstract::Several hundred solid state NMR dipolar couplings and chemical shift anisotropies were simulated for the polytopic membrane protein, bacteriorhodopsin, and for an idealized transmembrane peptide conforming to several different secondary structures (alpha- and 3(10)-helices and parallel and antiparallel beta-sheets), e...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(93)81215-3

    authors: Sanders CR 2nd,Schwonek JP

    更新日期:1993-10-01 00:00:00

  • The electromechanics of DNA in a synthetic nanopore.

    abstract::We have explored the electromechanical properties of DNA on a nanometer-length scale using an electric field to force single molecules through synthetic nanopores in ultrathin silicon nitride membranes. At low electric fields, E < 200 mV/10 nm, we observed that single-stranded DNA can permeate pores with a diameter >/...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.105.070672

    authors: Heng JB,Aksimentiev A,Ho C,Marks P,Grinkova YV,Sligar S,Schulten K,Timp G

    更新日期:2006-02-01 00:00:00

  • Mechanosensitive closed-closed transitions in large membrane proteins: osmoprotection and tension damping.

    abstract::Multiconformation membrane proteins are mechanosensitive (MS) if their conformations displace different bilayer areas. Might MS closed-closed transitions serve as tension buffers, that is, as membrane "spandex"? While bilayer expansion is effectively instantaneous, transitions of bilayer-embedded MS proteins are stoch...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2009.08.054

    authors: Boucher PA,Morris CE,Joós B

    更新日期:2009-11-18 00:00:00

  • Molecular heterogeneity of O-acetylserine sulfhydrylase by two-photon excited fluorescence fluctuation spectroscopy.

    abstract::O-acetylserine sulfhydrylase, a homo-dimeric enzyme from Salmonella typhimurium, covalently binds one pyridoxal 5'-phosphate molecule per subunit as a fluorescent coenzyme. Different tautomers of the Schiff base between the coenzyme and lysine 41 generate structured absorption and fluorescence spectra upon one-photon ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(01)76167-X

    authors: Chirico G,Bettati S,Mozzarelli A,Chen Y,Müller JD,Gratton E

    更新日期:2001-04-01 00:00:00

  • ORGANIZATION AND DISORGANIZATION OF COLLAGEN.

    abstract::The organization of the normal collagen molecule and fibrils is reviewed and the detection, assay, and isolation of a collagenolytic enzyme from amphibian tadpole tissue are described and its possible significance in metamorphosis is discussed ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/s0006-3495(64)86928-9

    authors: GROSS J

    更新日期:1964-01-01 00:00:00

  • Transition states in protein folding kinetics: modeling phi-values of small beta-sheet proteins.

    abstract::Small single-domain proteins often exhibit only a single free-energy barrier, or transition state, between the denatured and the native state. The folding kinetics of these proteins is usually explored via mutational analysis. A central question is which structural information on the transition state can be derived fr...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.107.109868

    authors: Weikl TR

    更新日期:2008-02-01 00:00:00

  • Elementary events underlying voltage-dependent G-protein inhibition of N-type calcium channels.

    abstract::Voltage-dependent G-protein inhibition of N-type calcium channels reduces presynaptic calcium entry, sharply attenuating neurotransmitter release. Studies in neurons demonstrate that G-proteins have multiple modulatory effects on N-type channels. The observed changes may reflect genuine complexity in G-protein action ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(96)79444-4

    authors: Patil PG,de Leon M,Reed RR,Dubel S,Snutch TP,Yue DT

    更新日期:1996-11-01 00:00:00

  • Improving signal/noise resolution in single-molecule experiments using molecular constructs with short handles.

    abstract::We investigate unfolding/folding force kinetics in DNA hairpins exhibiting two and three states with newly designed short dsDNA handles (29 bp) using optical tweezers. We show how the higher stiffness of the molecular setup moderately enhances the signal/noise ratio (SNR) in hopping experiments as compared to conventi...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2011.01.071

    authors: Forns N,de Lorenzo S,Manosas M,Hayashi K,Huguet JM,Ritort F

    更新日期:2011-04-06 00:00:00

  • Comparison of the biophysical properties of racemic and d-erythro-N-acyl sphingomyelins.

    abstract::In this study stereochemically pure d-erythro-sphingomyelins (SMs) with either 16:0 or 18:1(cisDelta9) as the N-linked acyl-chain were synthesized. Our purpose was to examine the properties of these sphingomyelins and acyl-chain matched racemic (d-erythro/l-threo) sphingomyelins in model membranes. Liquid-expanded d-e...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(99)76997-3

    authors: Ramstedt B,Slotte JP

    更新日期:1999-09-01 00:00:00

  • Rotational diffusion of the α(2a) adrenergic receptor revealed by FlAsH labeling in living cells.

    abstract::The fluorescein arsenical hairpin binder (FlAsH) shows much promise to determine the relative orientations of protein regions and structures even in living cells and in the plasma membrane. In this study, we characterized FlAsH's photophysical properties by steady-state anisotropy and time-resolved single photon count...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2010.08.080

    authors: Spille JH,Zürn A,Hoffmann C,Lohse MJ,Harms GS

    更新日期:2011-02-16 00:00:00

  • Excitation energy-transfer and the relative orientation of retinal and carotenoid in xanthorhodopsin.

    abstract::The cell membrane of Salinibacter ruber contains xanthorhodopsin, a light-driven transmembrane proton pump with two chromophores: a retinal and the carotenoid, salinixanthin. Action spectra for transport had indicated that light absorbed by either is utilized for function. If the carotenoid is an antenna in this prote...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.108.132175

    authors: Balashov SP,Imasheva ES,Wang JM,Lanyi JK

    更新日期:2008-09-01 00:00:00

  • Ground and excited states of retinal schiff base chromophores by multiconfigurational perturbation theory.

    abstract::We have studied the wavelength dependence of retinal Schiff base absorbencies on the protonation state of the chromophore at the multiconfigurational level of theory using second order perturbation theory (CASPT2) within an atomic natural orbital basis set on MP2 optimized geometries. Quantitative agreement between ca...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.106.087122

    authors: Sekharan S,Weingart O,Buss V

    更新日期:2006-07-01 00:00:00

  • The transmembrane domain peptide of vesicular stomatitis virus promotes both intermediate and pore formation during PEG-mediated vesicle fusion.

    abstract::We propose mechanisms by which the transmembrane domain of vesicular stomatitis virus (VSV-TMD) promotes both initiation of fusion and formation of a fusion pore. Time courses of polyethyleneglycol (PEG)-mediated fusion of 25 nm small unilamellar vesicles composed of dioleoylphosphatidylcholine, dioleoylphosphatidylet...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2014.03.053

    authors: Sengupta T,Chakraborty H,Lentz BR

    更新日期:2014-09-16 00:00:00

  • Stoichiometry and affinity of the human serum albumin-Alzheimer's Aβ peptide interactions.

    abstract::A promising strategy to control the aggregation of the Alzheimer's Aβ peptide in the brain is the clearance of Aβ from the central nervous system into the peripheral blood plasma. Among plasma proteins, human serum albumin plays a critical role in the Aβ clearance to the peripheral sink by binding to Aβ oligomers and ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2010.11.037

    authors: Milojevic J,Melacini G

    更新日期:2011-01-05 00:00:00

  • Probing the elasticity of DNA on short length scales by modeling supercoiling under tension.

    abstract::The wormlike-chain (WLC) model is widely used to describe the energetics of DNA bending. Motivated by recent experiments, alternative, so-called subelastic chain models were proposed that predict a lower elastic energy of highly bent DNA conformations. Until now, no unambiguous verification of these models has been ob...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2012.05.050

    authors: Schöpflin R,Brutzer H,Müller O,Seidel R,Wedemann G

    更新日期:2012-07-18 00:00:00

  • Multiwavelength analysis of the kinetics of reduction of cytochrome aa3 by cytochrome c.

    abstract::Some new approaches to the kinetic study of the reduction of cytochrome aa3 by cytochrome c are presented. The primary innovations are the use of a spectrometer which can acquire multiwavelength data as fast as every 10 microseconds, and the application of a variety of analytical methods which can utilize simultaneous...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(93)81170-6

    authors: Hendler RW,Bose SK,Shrager RI

    更新日期:1993-09-01 00:00:00

  • Photoelectron quantum yields of the amino acids.

    abstract::The photoelectron quantum yields of 21 common amino acids and 15 polyamino acids were measured in the 180-240 nm wavelength region. On the average, the quantum yields of these two groups exhibit quite similar wavelength dependence. For lambda > 220 nm all amino acid and polyamino acid quantum yields are

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(74)85927-8

    authors: Dam RJ,Burke CA,Griffith OH

    更新日期:1974-06-01 00:00:00

  • Modeling of the three-dimensional structure of polypeptides in solution using potential-scaled/hot-solute molecular dynamics.

    abstract::We present here an efficient and accurate procedure for modeling of the three-dimensional structures of polypeptides in the explicit solvent water based on molecular dynamics calculations. Using the toxic domain analog of heat-stable enterotoxin as a model peptide, we examined the utilities of two molecular dynamics t...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(94)80975-0

    authors: Tsujishita H,Moriguchi I,Hirono S

    更新日期:1994-06-01 00:00:00

  • Time-Lapsing Perfusion: Proof of Concept of a Novel Method to Study Drug Delivery in Whole Organs.

    abstract::Perfusion is one of the most important processes maintaining organ health. From a computational perspective, however, perfusion is among the least-studied physiological processes of the heart. The recent development of novel nanoparticle-based targeted cardiac therapy calls for novel simulation methods that can provid...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2019.09.029

    authors: Diem AK,Valen-Sendstad K

    更新日期:2019-12-17 00:00:00

  • On the minimization of fluctuations in the response times of autoregulatory gene networks.

    abstract::The temporal dynamics of the concentrations of several proteins are tightly regulated, particularly for critical nodes in biological networks such as transcription factors. An important mechanism to control transcription factor levels is through autoregulatory feedback loops where the protein can bind its own promoter...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2011.08.005

    authors: Murugan R,Kreiman G

    更新日期:2011-09-21 00:00:00

  • Blind test of physics-based prediction of protein structures.

    abstract::We report here a multiprotein blind test of a computer method to predict native protein structures based solely on an all-atom physics-based force field. We use the AMBER 96 potential function with an implicit (GB/SA) model of solvation, combined with replica-exchange molecular-dynamics simulations. Coarse conformatio...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2008.11.009

    authors: Shell MS,Ozkan SB,Voelz V,Wu GA,Dill KA

    更新日期:2009-02-01 00:00:00

  • A double-deletion method to quantifying incremental binding energies in proteins from experiment: example of a destabilizing hydrogen bonding pair.

    abstract::The contribution of a specific hydrogen bond in apoflavodoxin to protein stability is investigated by combining theory, experiment and simulation. Although hydrogen bonds are major determinants of protein structure and function, their contribution to protein stability is still unclear and widely debated. The best meth...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.104.050203

    authors: Campos LA,Cuesta-López S,López-Llano J,Falo F,Sancho J

    更新日期:2005-02-01 00:00:00

  • Hydration dynamics in a partially denatured ensemble of the globular protein human alpha-lactalbumin investigated with molecular dynamics simulations.

    abstract::Atomistic molecular dynamics simulations are used to probe changes in the nature and subnanosecond dynamical behavior of solvation waters that accompany partial denaturation of the globular protein, human alpha-lactalbumin. A simulated ensemble of subcompact conformers, similar to the molten globule state of human alp...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.108.136531

    authors: Sengupta N,Jaud S,Tobias DJ

    更新日期:2008-12-01 00:00:00

  • Protein and virus crystal growth on international microgravity laboratory-2.

    abstract::Two T = 1 and one T = 3 plant viruses, along with a protein, were crystallized in microgravity during the International Microgravity Laboratory-2 (IML-2) mission in July of 1994. The method used was liquid-liquid diffusion in the European Space Agency's Advanced Protein Crystallization Facility (APCF). Distinctive alt...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(95)79890-3

    authors: Koszelak S,Day J,Leja C,Cudney R,McPherson A

    更新日期:1995-07-01 00:00:00

  • Sizing membrane pores in lipid vesicles by leakage of co-encapsulated markers: pore formation by melittin.

    abstract::Many toxins and antimicrobial peptides permeabilize membrane vesicles by forming multimeric pores. Determination of the size of such pores is an important first step for understanding their structure and the mechanism of their self-assembly. We report a simple method for sizing pores in vesicles based on the different...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(97)78822-2

    authors: Ladokhin AS,Selsted ME,White SH

    更新日期:1997-04-01 00:00:00

  • A structure-based simulation approach for electron paramagnetic resonance spectra using molecular and stochastic dynamics simulations.

    abstract::Electron paramagnetic resonance (EPR) spectroscopy using site-directed spin-labeling is an appropriate technique to analyze the structure and dynamics of flexible protein regions as well as protein-protein interactions under native conditions. The analysis of a set of protein mutants with consecutive spin-label positi...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.105.080051

    authors: Beier C,Steinhoff HJ

    更新日期:2006-10-01 00:00:00