Abstract:
:We study the folding mechanism of a triple beta-strand WW domain from the Formin binding protein 28 (FBP28) at atomic resolution with explicit water model using replica exchange molecular dynamics computer simulations. Extended sampling over a wide range of temperatures to obtain the free energy, enthalpy, and entropy surfaces as a function of structural coordinates has been performed. Simulations were started from different configurations covering the folded and unfolded states. In the free energy landscape a transition state is identified and its structures and -values are compared with experimental data from a homologous protein, the prolyl-isomerase Pin1 WW domain. A stable intermediate state is found to accumulate during the simulation characterized by the carboxyl-terminal beta-strand 3 having misregistered hydrogen bonds and where the structural heterogeneity is due to nonnative turn II formation. Furthermore, the aggregation behavior of the FBP28 WW domain may be related to one such misfolded structure, which has a much lower free energy of dimer formation than that of the native dimer. Based on the misfolded dimer, aggregation to form protofibril structure is discussed.
journal_name
Biophys Jjournal_title
Biophysical journalauthors
Mu Y,Nordenskiöld L,Tam JPdoi
10.1529/biophysj.105.076406subject
Has Abstractpub_date
2006-06-01 00:00:00pages
3983-92issue
11eissn
0006-3495issn
1542-0086pii
S0006-3495(06)72580-2journal_volume
90pub_type
杂志文章abstract::We introduce here a novel Monte Carlo simulation method for studying the interactions of hydrophobic peptides with lipid membranes. Each of the peptide's amino acids is represented as two interaction sites: one corresponding to the backbone alpha-carbon and the other to the side chain, with the membrane represented as...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(03)74765-1
更新日期:2003-12-01 00:00:00
abstract::The following arguments are presented for the observation that curves relating free Ca2+ and force development of thin filament regulated myofilaments of skinned muscle fibers have Hill coefficient (n) greater than 4, which is the number of Ca2+ binding sites on troponin: Activation of the myofilaments is a process re...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(84)84051-5
更新日期:1984-10-01 00:00:00
abstract::Autoregulatory feedback loops are one of the most common network motifs. A wide variety of stochastic models have been constructed to understand how the fluctuations in protein numbers in these loops are influenced by the kinetic parameters of the main biochemical steps. These models differ according to 1) which subce...
journal_title:Biophysical journal
pub_type: 杂志文章,评审
doi:10.1016/j.bpj.2020.02.016
更新日期:2020-04-07 00:00:00
abstract::The cornea is the primary refractive lens in the eye and transmits >90% of incident visible light. It has been suggested that the development of postoperative corneal haze could be due to an increase in light scattering from activated corneal stromal cells. Quiescent keratocytes are thought to produce crystallins that...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/j.bpj.2015.08.046
更新日期:2015-10-20 00:00:00
abstract::At present, fluorescence recovery after photobleaching (FRAP) data are interpreted using various types of reaction-diffusion (RD) models: the model type is usually fixed first, and corresponding model parameters are inferred subsequently. In this article, we describe what we believe to be a novel approach for RD model...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/j.bpj.2011.01.041
更新日期:2011-03-02 00:00:00
abstract::Actomyosin interactions were examined by using yeast actin mutants with alanines replacing charged amino acid pairs D24/D25, E99/E100, D80/D81, and E83/K84. In the in vitro motility experiments, actin filaments of D24A/D25A or E99A/E100A mutants moved in the presence of 0.7% methylcellulose at the velocities of wild-t...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:
更新日期:1995-04-01 00:00:00
abstract::THE THEORY OF ELECTROTONUS, WHICH HAS BEEN WELL DEVELOPED FOR SMALL CYLINDERS, IS EXTENDED: the fundamental potential equations for a membrane of arbitrary shape are derived, and solutions are found for cylindrical and spherical geometries. If two purely conductive media are separated by a resistance-capacitance membr...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(68)86493-8
更新日期:1968-03-01 00:00:00
abstract::We present a new approach to probing single-particle dynamics that uses dynamic light scattering from a localized region. By scattering a focused laser beam from a micron-size particle, we measure its spatial fluctuations via the temporal autocorrelation of the scattered intensity. We demonstrate the applicability of ...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(98)77866-X
更新日期:1998-03-01 00:00:00
abstract::The dynamics of protein distribution in endocytic membranes are relevant for many cellular processes, such as protein sorting, organelle and membrane microdomain biogenesis, protein-protein interactions, receptor function, and signal transduction. We have developed an assay based on Fluorescence Resonance Energy Micro...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(03)74500-7
更新日期:2003-07-01 00:00:00
abstract::Many biological processes exhibit complex kinetic behavior that involves a nontrivial distribution of rate constants. Characterization of the rate constant distribution is often critical for mechanistic understandings of these processes. However, it is difficult to extract a rate constant distribution from data measur...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1529/biophysj.106.090688
更新日期:2006-12-01 00:00:00
abstract::The molecular basis of the activation of G-proteins by the G-protein coupled receptor for parathyroid hormone (PTH) is unknown. Employing a combination of NMR methods and computer-based structural refinement, structural features involved in the activation of Galpha(s) by the PTH receptor (PTH1R) have been determined. ...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1529/biophysj.106.094813
更新日期:2007-01-15 00:00:00
abstract::The proposition is made that the red cell membrane is a two-dimensional, incompressible material and a general stress-strain law is developed for finite deformations. In the linear form, the character of such a material is analogous to a two-dimensional Mooney material (e.g., rubber), indicating that the molecular str...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(73)86035-7
更新日期:1973-09-01 00:00:00
abstract::Halorhodopsin (HR), the light-driven chloride transport pigment of Halobacterium halobium, was bleached and reconstituted with retinal analogues with the pi electron system interrupted at different locations (dihydroretinals). The absorption maxima of the artificial pigments formed with the dihydroretinals are found t...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(88)83080-7
更新日期:1988-02-01 00:00:00
abstract::Thermotropic phase transitions in single planar bilayers of glycerol mono-oleate have been investigated using quasi-elastic light scattering from thermally excited membrane fluctuations. In certain cases both spectroscopic and intensity information were derived from the observations. For solvent-free bilayers transiti...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(86)83716-X
更新日期:1986-04-01 00:00:00
abstract::Polymers play an important role in many biological systems, so a fundamental understanding of their cross-links is crucial not only for the development of medicines but also for the development of biomimetic materials. The biomechanical movements of all mammals are aided by tendon fibrils. The self-organization and bi...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1529/biophysj.104.056747
更新日期:2005-07-01 00:00:00
abstract::A new solid-state NMR-based strategy is established for the precise and efficient analysis of orientation and dynamics of transmembrane peptides in fluid bilayers. For this purpose, several dynamically averaged anisotropic constraints, including (13)C and (15)N chemical shift anisotropies and (13)C-(15)N dipolar coupl...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/j.bpj.2010.01.016
更新日期:2010-05-19 00:00:00
abstract::We present a probability density approach to modeling localized Ca2+ influx via L-type Ca2+ channels and Ca2+-induced Ca2+ release mediated by clusters of ryanodine receptors during excitation-contraction coupling in cardiac myocytes. Coupled advection-reaction equations are derived relating the time-dependent probabi...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1529/biophysj.106.099861
更新日期:2007-04-01 00:00:00
abstract::We used high-resolution atomic force microscopy to image the compaction of linear and circular DNA by the yeast mitochondrial protein Abf2p, which plays a major role in packaging mitochondrial DNA. Atomic force microscopy images show that protein binding induces drastic bends in the DNA backbone for both linear and ci...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(04)74231-9
更新日期:2004-03-01 00:00:00
abstract::Previous mathematical modeling of beta cell electrical activity has involved single cells or, recently, clusters of identical cells. Here we model clusters of heterogeneous cells that differ in size, channel density, and other parameters. We use gap-junctional electrical coupling, with conductances determined by an ex...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(93)81539-X
更新日期:1993-06-01 00:00:00
abstract::Hybrid global optimization methods attempt to combine the beneficial features of two or more algorithms, and can be powerful methods for solving challenging nonconvex optimization problems. In this paper, novel classes of hybrid global optimization methods, termed alternating hybrids, are introduced for application as...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(03)74905-4
更新日期:2003-02-01 00:00:00
abstract::The aggregation of alpha-synuclein (α-syn) and huntingtin (htt) into fibrillar assemblies in nerve and glial cells is a molecular hallmark of Parkinson's and Huntington's diseases. Within the aggregation process, prefibrillar and fibrillar oligomeric species form. Prefibrillar assemblies rather than fibrils are nowada...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/j.bpj.2012.04.050
更新日期:2012-06-20 00:00:00
abstract::P188, a triblock copolymer of the form poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) helps seal electroporated cell membranes, arresting the leakage of intracellular materials from the damaged cells. To explore the nature of the interaction between P188 and cell membranes, we have constructed a model...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(02)75499-4
更新日期:2002-03-01 00:00:00
abstract::Cells control organelle size with great precision and accuracy to maintain optimal physiology, but the mechanisms by which they do so are largely unknown. Cilia and flagella are simple organelles in which a single measurement, length, can represent size. Maintenance of flagellar length requires an active transport pro...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/j.bpj.2014.12.051
更新日期:2015-03-24 00:00:00
abstract::Forces applied by cells to substrates can be measured using soft substrates with embedded displacement markers. Traction forces are retrieved from microscopic images by determining the displacements of these markers and fitting the generating forces. Here we show that using elastic films of 5-10-microm thickness one c...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1529/biophysj.107.111328
更新日期:2007-11-01 00:00:00
abstract::Spatial patterning of biochemical cues on the micro- and nanometer scale controls numerous cellular processes such as spreading, adhesion, migration, and proliferation. Using force microscopy we show that the lateral spacing of individual integrin receptor-ligand bonds determines the strength of cell adhesion. For spa...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/j.bpj.2009.11.001
更新日期:2010-02-17 00:00:00
abstract::Cis-parinaric acid (PA) binds to a hydrophobic pocket formed between the heavy chain of myosin subfragment-1 (S1) and the 41-residue N-terminal of essential light chain 1 (A1). The binding is strong (Ka = 5.6 x 10(7) M-1) and rigid (polarization = 0.334). PA does not bind to myofibrils in which A1 has been extracted o...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(97)78871-4
更新日期:1997-05-01 00:00:00
abstract::Hydrophobic interactions between a bilayer and its embedded membrane proteins couple protein conformational changes to changes in the packing of the surrounding lipids. The energetic cost of a protein conformational change therefore includes a contribution from the associated bilayer deformation energy (DeltaGdef0), w...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(99)77252-8
更新日期:1999-02-01 00:00:00
abstract::Phosphorus-31 nuclear magnetic resonance (31P-NMR) spectra were obtained from living toad retinae and toad retinal extracts at 4 degrees C. Several phosphorus metabolites--nucleoside di- and triphosphates (NTP), phosphocreatine, phosphodiesters, inorganic phosphate, and phosphomonoesters--were identified from the spec...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(89)82691-8
更新日期:1989-09-01 00:00:00
abstract::Can individual cells, including live cells, be imaged using hard x rays? Common wisdom until now required sophisticated staining techniques for this task. We show instead that individual cells and cell details can be detected in culture solution and tissues with no staining and no other contrast-enhancing preparation....
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1529/biophysj.103.034991
更新日期:2004-12-01 00:00:00
abstract::Crystals of ion-free gramicidin A (P212121: a = 24.61, b = 32.28, c = 32.52) have been investigated using neutron diffraction. A difference analysis of crystals soaked in ethanol/H2O as opposed to ethanol-d6/D2O has led to single isomorphous replacement Fourier projections of the structure at 5-A resolution. The grami...
journal_title:Biophysical journal
pub_type: 杂志文章
doi:10.1016/S0006-3495(84)84186-7
更新日期:1984-03-01 00:00:00