On the temperature and pressure dependence of a range of properties of a type of water model commonly used in high-temperature protein unfolding simulations.

Abstract:

:Molecular dynamics simulations of protein folding and unfolding are often carried out at temperatures (400-600 K) that are much higher than physiological or room temperature to speed up the (un)folding process. Use of such high temperatures changes both the protein and solvent properties considerably, compared to physiological or room temperature. Water models designed for use in conjunction with biomolecules, such as the simple point charge (SPC) model, have generally been calibrated at room temperature and pressure. To determine the distortive effect of high simulation temperatures on the behavior of such "room temperature" water models, the structural, dynamic, and thermodynamic properties of the much-used SPC water model are investigated in the temperature range from 300 to 500 K. Both constant pressure and constant volume conditions, as used in protein simulations, were analyzed. We found that all properties analyzed change markedly with increasing temperature, but no phase transition in this temperature range was observed.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Walser R,Mark AE,van Gunsteren WF

doi

10.1016/S0006-3495(00)76820-2

subject

Has Abstract

pub_date

2000-06-01 00:00:00

pages

2752-60

issue

6

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(00)76820-2

journal_volume

78

pub_type

杂志文章
  • Coupled flexibility change in cytochrome P450cam substrate binding determined by neutron scattering, NMR, and molecular dynamics simulation.

    abstract::Neutron scattering and nuclear magnetic resonance relaxation experiments are combined with molecular dynamics (MD) simulations in a novel, to our knowledge, approach to investigate the change in internal dynamics on substrate (camphor) binding to a protein (cytochrome P450cam). The MD simulations agree well with both ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2012.10.013

    authors: Miao Y,Yi Z,Cantrell C,Glass DC,Baudry J,Jain N,Smith JC

    更新日期:2012-11-21 00:00:00

  • Photocurrents generated by bacteriorhodopsin adsorbed on nano-black lipid membranes.

    abstract::Purple membranes were adsorbed on freestanding lipid bilayers, termed nano-black lipid membranes (nano-BLMs), suspending the pores of porous alumina substrates with average pore diameters of 280 nm. Nano-BLMs were obtained by first coating the upper surface of the highly ordered porous alumina substrates with a thin g...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.105.059550

    authors: Horn C,Steinem C

    更新日期:2005-08-01 00:00:00

  • Oligomerization of membrane-bound diphtheria toxin (CRM197) facilitates a transition to the open form and deep insertion.

    abstract::Diphtheria toxin (DT) contains separate domains for receptor-specific binding, translocation, and enzymatic activity. After binding to cells, DT is taken up into endosome-like acidic compartments where the translocation domain inserts into the endosomal membrane and releases the catalytic domain into the cytosol. The ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.107.113498

    authors: Kent MS,Yim H,Murton JK,Satija S,Majewski J,Kuzmenko I

    更新日期:2008-03-15 00:00:00

  • Structural transition of bacteriorhodopsin is preceded by deprotonation of Schiff base: microsecond time-resolved x-ray diffraction study of purple membrane.

    abstract::The structural changes in the photoreaction cycle of bacteriorhodopsin, a light-driven proton pump, was investigated at a resolution of 7 angstroms by a time-resolved x-ray diffraction experiment utilizing synchrotron x rays from an undulator of SPring-8. The x-ray diffraction measurement system, used in coupling with...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.104.051748

    authors: Oka T,Inoue K,Kataoka M,Yagi N

    更新日期:2005-01-01 00:00:00

  • Calculation of weak protein-protein interactions: the pH dependence of the second virial coefficient.

    abstract::Interactions between proteins are often sufficiently weak that their study through the use of conventional structural techniques becomes problematic. Of the few techniques capable of providing experimental measures of weak protein-protein interactions, perhaps the most useful is the second virial coefficient, B(22), w...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(01)76042-0

    authors: Elcock AH,McCammon JA

    更新日期:2001-02-01 00:00:00

  • Quantitative study of polymer conformation and dynamics by single-particle tracking.

    abstract::We present a new method for analyzing the dynamics of conformational fluctuations of individual flexible polymer molecules. In single-particle tracking (SPT), one end of the polymer molecule is tethered to an immobile substratum. A microsphere attached to the other end serves as an optical marker. The conformational f...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(99)77319-4

    authors: Qian H,Elson EL

    更新日期:1999-03-01 00:00:00

  • Photon correlation spectroscopic study of the size distribution of phospholipid vesicles.

    abstract::The dependence of phospholipid vesicle size on lipid composition is investigated by photon correlation spectroscopy. For each lipid composition prolonged ultracentrifugation was used to isolate a nearly uniform population of minimum-sized vesicles. The residual size variations in the samples were sufficient to cause p...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(82)84524-4

    authors: Goll J,Carlson FD,Barenholz Y,Litman BJ,Thompson TE

    更新日期:1982-04-01 00:00:00

  • A comparison of DMPC- and DLPE-based lipid bilayers.

    abstract::A 250 ps molecular dynamics simulation of the dimyristoylphosphatidylcholine (DMPC)-based lipid bilayer, including explicit water molecules, is reported. The solvent environment of the head groups and other structural properties of the bilayer have been analyzed and compared with experimental results as well as our pr...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(94)80889-6

    authors: Damodaran KV,Merz KM Jr

    更新日期:1994-04-01 00:00:00

  • Translational repression contributes greater noise to gene expression than transcriptional repression.

    abstract::Stochastic effects in gene expression may result in different physiological states of individual cells, with consequences for pathogen survival and artificial gene network design. We studied the contributions of a regulatory factor to gene expression noise in four basic mechanisms of negative gene expression control: ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2008.09.052

    authors: Komorowski M,Miekisz J,Kierzek AM

    更新日期:2009-01-01 00:00:00

  • Slow inactivation in voltage gated potassium channels is insensitive to the binding of pore occluding peptide toxins.

    abstract::Voltage gated potassium channels open and inactivate in response to changes of the voltage across the membrane. After removal of the fast N-type inactivation, voltage gated Shaker K-channels (Shaker-IR) are still able to inactivate through a poorly understood closure of the ion conduction pore. This, usually slower, i...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.105.060152

    authors: Oliva C,González V,Naranjo D

    更新日期:2005-08-01 00:00:00

  • Free energy determinants of binding the rRNA substrate and small ligands to ricin A-chain.

    abstract::A continuum model is provided of the free energy terms that contribute to the molecular association of ricin A-chain (RTA) with the rRNA substrate and several small ligands. The model for RTA interactions with the RNA was taken from a previously proposed complex containing a 29-mer oligonucleotide hairpin (. Proteins ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(99)77175-4

    authors: Olson MA,Cuff L

    更新日期:1999-01-01 00:00:00

  • Neutron reflectometry studies define prion protein N-terminal peptide membrane binding.

    abstract::The prion protein (PrP), widely recognized to misfold into the causative agent of the transmissible spongiform encephalopathies, has previously been shown to bind to lipid membranes with binding influenced by both membrane composition and pH. Aside from the misfolding events associated with prion pathogenesis, PrP can...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2014.09.027

    authors: Le Brun AP,Haigh CL,Drew SC,James M,Boland MP,Collins SJ

    更新日期:2014-11-18 00:00:00

  • Changes in the hyperelastic properties of endothelial cells induced by tumor necrosis factor-alpha.

    abstract::Mechanical properties of living cells can be determined using atomic force microscopy (AFM). In this study, a novel analysis was developed to determine the mechanical properties of adherent monolayers of pulmonary microvascular endothelial cells (ECs) using AFM and finite element modeling, which considers both the fin...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.106.099333

    authors: Kang I,Panneerselvam D,Panoskaltsis VP,Eppell SJ,Marchant RE,Doerschuk CM

    更新日期:2008-04-15 00:00:00

  • Explanation of the stability of thermophilic proteins based on unique micromorphology.

    abstract::Two mesophilic/thermophilic variants of the G-domain of the elongation factor Tu were studied via molecular dynamics simulations. By analyzing the simulation data via the Voronoi space tessellation, we have found that the two proteins have the same macromolecular packing, while the water-exposed surface area is larger...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.105.078972

    authors: Melchionna S,Sinibaldi R,Briganti G

    更新日期:2006-06-01 00:00:00

  • A method for determining transmembrane helix association and orientation in detergent micelles using small angle x-ray scattering.

    abstract::Solution small angle x-ray scattering can be used to study the association of transmembrane proteins solubilized in detergent micelles. We have used the alpha-helical transmembrane domain of the human erythrocyte glycophorin A (GpA) fused to the carboxyl terminus of monomeric staphylococcal nuclease (SN/GpA) as a mode...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(99)76956-0

    authors: Bu Z,Engelman DM

    更新日期:1999-08-01 00:00:00

  • Diffusion coefficient of the cyclic GMP analog 8-(fluoresceinyl)thioguanosine 3',5' cyclic monophosphate in the salamander rod outer segment.

    abstract::Cyclic GMP (cGMP) is the intracellular messenger mediating phototransduction in retinal rods, with its longitudinal diffusion in the rod outer segment (ROS) likely to be a factor in determining light sensitivity. From the kinetics of cGMP-activated currents in the truncated ROS of the salamander (Ambystoma tigrinum), ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(95)80090-1

    authors: Koutalos Y,Brown RL,Karpen JW,Yau KW

    更新日期:1995-11-01 00:00:00

  • Sphingolipid partitioning into ordered domains in cholesterol-free and cholesterol-containing lipid bilayers.

    abstract::We have used fluorescence-quenching measurements to characterize the partitioning of a variety of indolyl-labeled phospho- and sphingolipids between gel or liquid-ordered and liquid-disordered lipid domains in several types of lipid bilayers where such domains coexist. In both cholesterol-free and cholesterol-containi...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(03)74857-7

    authors: Wang TY,Silvius JR

    更新日期:2003-01-01 00:00:00

  • Effect of changing temperature on the ionic permeation through the cyclic GMP-gated channel from vertebrate photoreceptors.

    abstract::Native cGMP-gated channels were studied in rod outer segments of the larval tiger salamander Ambystoma tigrinum. The alpha subunit of the cGMP-gated channel from bovine rods, here referred to as the wild type (w.t.), and mutant channels were heterologously expressed in Xenopus laevis oocytes. These channels were studi...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(96)79832-6

    authors: Sesti F,Nizzari M,Torre V

    更新日期:1996-06-01 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

  • Glycosphingolipid fatty acid arrangement in phospholipid bilayers: cholesterol effects.

    abstract::Deuterium wide line NMR spectroscopy was used to study cholesterol effects on the ceramide portions of two glycosphingolipids (GSLs) distributed as minor components in fluid membranes. The common existence of very long fatty acids on GSLs was taken into account by including one glycolipid species with fatty acid chain...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(95)80173-6

    authors: Morrow MR,Singh D,Lu D,Grant CW

    更新日期:1995-01-01 00:00:00

  • NMR studies of electrostatic potential distribution around biologically important molecules.

    abstract::A new experimental approach has been developed to study the distribution of local electrostatic potential around specific protons in biologically important molecules. The approach is the development of a method denoted as "spin label/spin probe," which was proposed by one of us (. Mol. Biol. 6:498-507). The proposed m...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(99)76902-X

    authors: Likhtenshtein GI,Adin I,Novoselsky A,Shames A,Vaisbuch I,Glaser R

    更新日期:1999-07-01 00:00:00

  • Modeling study of the effects of membrane surface charge on calcium microdomains and neurotransmitter release.

    abstract::Synchronous neurotransmitter release is mediated by the opening of voltage-gated Ca(2+) channels and the build-up of submembrane Ca(2+) microdomains. Previous models of Ca(2+) microdomains have neglected possible electrostatic interactions between Ca(2+) ions and negative surface charges on the inner leaflet of the pl...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.107.124909

    authors: Catacuzzeno L,Fioretti B,Franciolini F

    更新日期:2008-09-01 00:00:00

  • Single-cell adhesion tests against functionalized microspheres arrayed on AFM cantilevers confirm heterophilic E- and N-cadherin binding.

    abstract::We assess the cross-reactivity of both cellular as well as recombinant E- and N-cadherins using functionalized bead arrays assembled on atomic-force-microscope cantilevers. This new approach builds upon and enhances the utility of a recently developed force probe that integrates a custom-built, horizontal atomic force...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2010.11.013

    authors: Ounkomol C,Yamada S,Heinrich V

    更新日期:2010-12-15 00:00:00

  • Design Parameters for Granzyme-Mediated Cytotoxic Lymphocyte Target-Cell Killing and Specificity.

    abstract::Cytotoxic lymphocytes are key elements of the immune system that are primarily responsible for targeting cells infected with intracellular pathogens, or cells that have become malignantly transformed. Target cells are killed mainly via lymphocyte exocytosis of specialized lysosomes containing perforin, a pore-forming ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2015.06.045

    authors: Woodsworth DJ,Dunsing V,Coombs D

    更新日期:2015-08-04 00:00:00

  • Anisotropy of the Coulomb interaction between folded proteins: consequences for mesoscopic aggregation of lysozyme.

    abstract::Toward quantitative description of protein aggregation, we develop a computationally efficient method to evaluate the potential of mean force between two folded protein molecules that allows for complete sampling of their mutual orientation. Our model is valid at moderate ionic strengths and accounts for the actual ch...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2012.03.025

    authors: Chan HY,Lankevich V,Vekilov PG,Lubchenko V

    更新日期:2012-04-18 00:00:00

  • Structure and dynamics of Escherichia coli chemosensory receptors. Engineered sulfhydryl studies.

    abstract::Cysteine residues introduced by site-directed mutagenesis have been used to probe the conformation and dynamics of two receptors in the E. coli chemotaxis pathway. (a) Thermal motions of the polypeptide backbone were investigated in the periplasmic D-galactose and D-glucose receptor, a globular protein of known struct...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(92)81806-4

    authors: Careaga CL,Falke JJ

    更新日期:1992-04-01 00:00:00

  • Effects of monofunctional adducts of platinum(II) complexes on thermodynamic stability and energetics of DNA duplexes.

    abstract::Effects of adducts of [PtCl(NH3)3]Cl or chlorodiethylenetriamineplatinum(II) on DNA stability were studied with emphasis on thermodynamic origins of that stability. Oligodeoxyribonucleotide duplexes (15-bp) containing the single, site-specific monofunctional adduct at G-residues of the central sequences TGT/ACA or 5'-...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.104.051771

    authors: Bursova V,Kasparkova J,Hofr C,Brabec V

    更新日期:2005-02-01 00:00:00

  • Arg(615)Cys substitution in pig skeletal ryanodine receptors increases activation of single channels by a segment of the skeletal DHPR II-III loop.

    abstract::The effect of peptides, corresponding to sequences in the skeletal muscle dihydropyridine receptor II-III loop, on Ca(2+) release from sarcoplasmic reticulum (SR) and on ryanodine receptor (RyR) calcium release channels have been compared in preparations from normal and malignant hyperthermia (MH)-susceptible pigs. Pe...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(01)76147-4

    authors: Gallant EM,Curtis S,Pace SM,Dulhunty AF

    更新日期:2001-04-01 00:00:00

  • Silent TWIK-1 potassium channels conduct monovalent cation currents.

    abstract::TWIK-1 two-pore domain K(+) channels generally produce nonmeasurable or very low levels of K(+) currents in heterologous expression systems under physiologically ionic conditions. Two controversial mechanisms have been proposed to account for this behavior: TWIK-1 K(+) channels are expressed in the cell surface but si...

    journal_title:Biophysical journal

    pub_type: 信件

    doi:10.1016/j.bpj.2012.03.011

    authors: Ma L,Xie YP,Zhou M,Chen H

    更新日期:2012-04-18 00:00:00

  • Universality classes in folding times of proteins.

    abstract::Molecular dynamics simulations in simplified models allow one to study the scaling properties of folding times for many proteins together under a controlled setting. We consider three variants of the Go models with different contact potentials and demonstrate scaling described by power laws and no correlation with the...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(03)74867-X

    authors: Cieplak M,Hoang TX

    更新日期:2003-01-01 00:00:00