Exploration of compact protein conformations using the guided replication Monte Carlo method.

Abstract:

:We have studied the use of a new Monte Carlo (MC) chain generation algorithm, introduced by T. Garel and H. Orland [(1990) Journal of Physics A, Vol. 23, pp. L621-L626], for examining the thermodynamics of protein folding transitions and for generating candidate C(alpha) backbone structures as starting points for a de novo protein structure paradigm. This algorithm, termed the guided replication Monte Carlo method, allows a rational approach to the introduction of known "native" folded characteristics as constraints in the chain generation process . We have shown this algorithm to be computationally very efficient in generating large ensembles of candidate C(alpha) chains on the face centered cubic lattice, and illustrate its use by calculating a number of thermodynamic quantities related to protein folding characteristics. In particular, we have used this static MC algorithm to compare such temperature-dependent quantities as the ensemble mean energy, ensemble mean free energy, the heat capacity, and the mean-square radius of gyration. We also demonstrate the use of several simple "guide fields" for introducing protein-specific constraints into the ensemble generation process. Several extensions to our current model are suggested, and applications of the method to other folding related problems are discussed.

journal_name

Biopolymers

journal_title

Biopolymers

authors

Solomon JE,Liney D

doi

10.1002/bip.360360504

subject

Has Abstract

pub_date

1995-11-01 00:00:00

pages

579-97

issue

5

eissn

0006-3525

issn

1097-0282

journal_volume

36

pub_type

杂志文章
  • Breaking non-native hydrophobic clusters is the rate-limiting step in the folding of an alanine-based peptide.

    abstract::The formation mechanism of an alanine-based peptide has been studied by all-atom molecular dynamics simulations with a recently developed all-atom point-charge force field and the Generalize Born continuum solvent model at an effective salt concentration of 0.2M. Thirty-two simulations were conducted. Each simulation ...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.10216

    authors: Chowdhury S,Zhang W,Wu C,Xiong G,Duan Y

    更新日期:2003-01-01 00:00:00

  • De novo design of α,β-didehydrophenylalanine containing peptides: from models to applications.

    abstract::The de novo design of peptides and proteins has emerged as an approach for investigating protein structure and function. The success relies heavily on the ability to design relatively short peptides that can adopt stable secondary structures. To this end, substitution with α,β-dehydroamino acids, especially α,β-didehy...

    journal_title:Biopolymers

    pub_type: 杂志文章,评审

    doi:10.1002/bip.21561

    authors: Gupta M,Chauhan VS

    更新日期:2011-03-01 00:00:00

  • Extraction and characterization of a natural rubber from Euphorbia characias latex.

    abstract::A natural rubber was identified and characterized for the first time in the latex of the perennial Mediterranean shrub Euphorbia characias. Four different methods, i.e., acetone, acetic acid, trichloroacetic acid, and Triton® X-100, followed by successive treatments with cyclohexane/ethanol, were employed to extract t...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.22044

    authors: Spanò D,Pintus F,Mascia C,Scorciapino MA,Casu M,Floris G,Medda R

    更新日期:2012-08-01 00:00:00

  • Isolation, characterization, and magnesium-induced self-association kinetics of discrete aggregates of RecA protein from Escherichia coli.

    abstract::Dynamic and static intensity light scattering techniques were employed to identify conditions allowing preparation of homogeneous solutions of distinct oligomeric states of RecA protein. These hydrodynamically distinguishable oligomer populations of RecA protein were obtained in homogeneous pure quantities sufficient ...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/(sici)1097-0282(199604)38:4<471::aid-bip4>

    authors: Budzynski DM,Gao X,Benight AS

    更新日期:1996-04-01 00:00:00

  • The role of proline-containing peptide triads in β-sheet formation: A kinetic study.

    abstract::The design of biomimetic materials through molecular self-assembly is a growing area of modern nanotechnology. With problems of protein folding, self-assembly, and sequence-structure relationships as essential in nanotechnology as in biology, the effect of the nucleation of β-hairpin formation by proline on the foldin...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.22622

    authors: Takor GA,Higashiya S,Sikirzhytski VK,Seeley JP,Lednev IK,Welch JT

    更新日期:2015-06-01 00:00:00

  • Design and conformational analysis of natively folded β-hairpin peptides stabilized by nucleobase interactions.

    abstract::To examine stabilizing effects of the base pair interaction on a protein scaffold, various peptides with L-α-amino acids bearing a nucleobase in the side chain (nucleobase amino acids; NBAs) were designed based on a G-peptide β-hairpin structure, and their conformational properties were investigated by circular dichro...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.21464

    authors: Uozumi R,Takahashi T,Yamazaki T,Granholm V,Mihara H

    更新日期:2010-01-01 00:00:00

  • Identification of neuropeptide Y cleavage products in human blood to improve metabolic stability.

    abstract::Regulatory, receptor-binding peptides are considered as the agents of choice for diagnostic imaging and therapy of cancers, because their receptors are overexpressed in various human cancer cells. It has been recently indicated that there is a putative role of NPY in breast tumors. The expression of the two best-inves...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.20666

    authors: Khan IU,Reppich R,Beck-Sickinger AG

    更新日期:2007-01-01 00:00:00

  • Structural motifs in ribosomal RNAs: implications for RNA design and genomics.

    abstract::The various motifs of RNA molecules are closely related to their structural and functional properties. To better understand the nature and distributions of such structural motifs (i.e., paired and unpaired bases in stems, junctions, hairpin loops, bulges, and internal loops) and uncover characteristic features, we ana...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.10525

    authors: Zorn J,Gan HH,Shiffeldrim N,Schlick T

    更新日期:2004-02-15 00:00:00

  • Structural characterization of human elastin derived peptides containing the GXXP sequence.

    abstract::The degradation of elastin, the insoluble biopolymer of tropoelastin, can lead to the production of small peptides. These elastin-derived peptides (EDPs) are playing a key role in cellular behavior within the extracellular matrix, showing a great variety of biological effects such as chemotaxis, stimulation of cell pr...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.20276

    authors: Moroy G,Alix AJ,Héry-Huynh S

    更新日期:2005-07-01 00:00:00

  • Nonadditivity in the alpha-helix to coil transition.

    abstract::The Lifson-Roig Model (LRM) and all its variants describe the α-helix to coil transition in terms of additive component-free energies within a free energy decomposition scheme, and these contributions are interpreted through sequence-context dependent nucleation and propagation parameters. Although this phenomenologic...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.21572

    authors: Wood GG,Clinkenbeard DA,Jacobs DJ

    更新日期:2011-04-01 00:00:00

  • Structural features and biological activities of the cathelicidin-derived antimicrobial peptides.

    abstract::Cathelicidins are a numerous group of mammalian proteins that carry diverse antimicrobial peptides at the C-terminus of a highly conserved preproregion. These peptides, which become active when released from the proregion, display a remarkable variety of sizes, sequences, and structures, and in fact comprise represent...

    journal_title:Biopolymers

    pub_type: 杂志文章,评审

    doi:10.1002/1097-0282(2000)55:1<31::AID-BIP40>3.0.CO;2

    authors: Gennaro R,Zanetti M

    更新日期:2000-01-01 00:00:00

  • A molecular dynamics simulation of the flavin mononucleotide-RNA aptamer complex.

    abstract::We report on an unrestrained molecular dynamics simulation of the flavin mononucleotide (FMN)-RNA aptamer. The simulated average structure maintains both cross-strand and intermolecular FMN-RNA nuclear Overhauser effects from the nmr experiments and has all qualitative features of the nmr structure including the G10-U...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/(SICI)1097-0282(199909)50:3<287::AID-BIP5>

    authors: Schneider C,Sühnel J

    更新日期:1999-09-01 00:00:00

  • Synthesis of new hydrophilic microspheres: optimized carriers for microparticle-enhanced nephelometric immunoassays.

    abstract::To optimize antigen-antibody reactions, we have synthesized chemically well-defined hydrophilic microspheres. Proteins or haptens were covalently linked to these carriers. When the microsphere conjugates were agglutinated by the corresponding antiserum, the size of the complex artificially increased during the immunol...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.360320808

    authors: Marchand J,Varcin P,Riochet D,Montagne P,Cuilliere ML,Duheille J,Pau B

    更新日期:1992-08-01 00:00:00

  • General properties of silated hydroxyethylcellulose for potential biomedical applications.

    abstract::The general properties of hydroxyethylcellulose (HEC) grafted with 3-glycidoxypropyltrimethoxysilane (GPTMS) or 3-glycidoxypropylmethyldiethoxysilane (GPDMS) were studied for potential biomedical applications. The graft involved a Williamson reaction between the free hydroxyl function of HEC and the epoxy function of ...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.10053

    authors: Bourges X,Weiss P,Coudreuse A,Daculsi G,Legeay G

    更新日期:2002-04-05 00:00:00

  • A small molecule--DNA binding landscape.

    abstract::This brief account traces the development of a "competition dialysis" method used to characterize the structural and sequence selectivity of DNA binding compounds. The method was inspired by a simple "differential dialysis" method pioneered by Don Crothers to explore base-selective intercalator binding. Results from c...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.22660

    authors: Chaires JB

    更新日期:2015-09-01 00:00:00

  • Resolution of Trp near UV CD spectra of calmodulin-domain peptide complexes into the 1La and 1Lb component spectra.

    abstract::Near uv CD spectra of Trp residues in proteins frequently show a complex line shape deriving from the overlap of 1La and 1Lb electronic transitions. This study presents an original empirical method of resolving these components, based on the near uv CD spectra of well-defined complexes of calmodulin domains with targe...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/(SICI)1097-0282(199806)45:7<493::AID-BIP3>

    authors: Barth A,Martin SR,Bayley PM

    更新日期:1998-06-01 00:00:00

  • The TIPP opioid peptide family: development of delta antagonists, delta agonists, and mixed mu agonist/delta antagonists.

    abstract::The discovery of the prototype delta opioid antagonists TIPP (H-Tyr-Tic-Phe-Phe-OH) and TIP (H-Tyr-Tic-Phe-OH) in 1992 was followed by extensive structure-activity relationship studies, leading to the development of analogues that are of interest as pharmacological tools or as potential therapeutic agents. Stable TIPP...

    journal_title:Biopolymers

    pub_type: 杂志文章,评审

    doi:10.1002/(SICI)1097-0282(1999)51:6<411::AID-BIP4>3.

    authors: Schiller PW,Weltrowska G,Berezowska I,Nguyen TM,Wilkes BC,Lemieux C,Chung NN

    更新日期:1999-01-01 00:00:00

  • FTIR microspectroscopy study of composition fluctuations in extruded amylopectin-gelatin blends.

    abstract::The spatial variation in the composition of nonexpanded biopolymer blends prepared by extrusion of mixtures of gelatin with either native or pregelatinized waxy maize starch was studied using a 30-microm aperture FTIR microspectroscopy technique. The ratio of the areas of the "saccharide" bands (953-1180 cm(-1)) and t...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.1015

    authors: Mousia Z,Farhat IA,Pearson M,Chesters MA,Mitchell JR

    更新日期:2001-01-01 00:00:00

  • Vibrational studies of the disulfide group in proteins. VI. General correlations of SS and CS stretch frequencies with disulfide bridge geometry.

    abstract::Normal mode calculations have been done on a range of disulfide bridge conformations in order to determine how the SS stretch and CS stretch frequencies depend on structure. In addition to varying the C alpha C beta SS and NC alpha C beta S dihedral angles, we have varied the phi, psi of the adjoining peptide groups s...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.360320813

    authors: Qian W,Krimm S

    更新日期:1992-08-01 00:00:00

  • Analysis of a new crystal form of procarboxypeptidase B: further insights into the catalytic mechanism.

    abstract::A new triclinic crystal structure form of porcine pancreatic procarboxypeptidase B (PCPB) was obtained at higher resolution than the previously known tetragonal crystal structure. This new crystal polymorph has allowed for a corrected, accurate assignment of residues along the polypeptide chain based on the currently ...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.21320

    authors: Fernández D,Boix E,Pallarès I,Avilés FX,Vendrell J

    更新日期:2010-02-01 00:00:00

  • Structural basis for the biological activity of dendrotoxin-I, a potent potassium channel blocker.

    abstract::A topochemical model to explain the biological activity of dendrotoxin-I (DTX-I), a potent blocker for potassium channels, was developed by searching common spatial arrangements of functionally important residues between DTX-I, alpha-dendrotoxin, dendrotoxin-K, BgK, ShK, and charybdotoxin. The first three are structur...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/(SICI)1097-0282(200007)54:1<44::AID-BIP50>

    authors: Katoh E,Nishio H,Inui T,Nishiuchi Y,Kimura T,Sakakibara S,Yamazaki T

    更新日期:2000-07-01 00:00:00

  • Vibrational coupling as diagnostic for intramolecular hydrogen bonds of carbohydrates in aqueous solution.

    abstract::The coupling of nuC-O and deltaO-D vibrations in the 1200-900 cm(-1) IR range leads to band shifting in opposite directions, which provides information on intramolecular hydrogen bonding of carbohydrates in aqueous solution. The aqueous solution IR spectra of 2-acetamide-1,6-anhydro-2-deoxy-D-glucopyranose and cis-1,2...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.10024

    authors: Carmona P,Molina M,Aboitiz N,Vicent C

    更新日期:2002-01-01 00:00:00

  • Conformational analysis of a IgG1 hinge peptide derivative in solution determined by NMR spectroscopy and refined by restrained molecular dynamics simulations.

    abstract::The hinge region links the antigen binding Fab part to the constant Fc domain in immunoglobulins. For the hinge peptide derivative [AcThr(OtBu)-Cys-Pro-Pro-Cys-Pro-Ala-ProNH2]2 the assignment of the 1H and 13C resonances was achieved by two-dimensional nmr techniques: total correlation spectroscopy (TOCSY), nuclear Ov...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.360311007

    authors: Kessler H,Mronga S,Müller G,Moroder L,Huber R

    更新日期:1991-09-01 00:00:00

  • Vibrational CD (VCD) and atomic force microscopy (AFM) study of DNA interaction with Cr3+ ions: VCD and AFM evidence of DNA condensation.

    abstract::The interaction of natural calf thymus DNA with Cr(3+) ions was studied at room temperature by means of vibrational CD (VCD) and infrared absorption (ir) spectroscopy, and atomic force microscopy (AFM). Cr(3+) ion binding mainly to N(7) (G) and to phosphate groups was demonstrated. Psi-type VCD spectra resembling elec...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.10159

    authors: Andrushchenko V,Leonenko Z,Cramb D,van de Sande H,Wieser H

    更新日期:2001-01-01 00:00:00

  • Molecular dynamics simulations of a winter flounder "antifreeze" polypeptide in aqueous solution.

    abstract::A winter flounder antifreeze polypeptide (HPLC-6) has been studied in vacuo and in aqueous solution using molecular dynamics computer simulation techniques. The helical conformation of this polypeptide was found to be stable both in vacuum and in solution. The major stabilizing interactions were found to be the main-c...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.360331002

    authors: McDonald SM,Brady JW,Clancy P

    更新日期:1993-10-01 00:00:00

  • Studies of DNA dumbbells. VI. Analysis of optical melting curves of dumbbells with a sixteen-base pair duplex stem and end-loops of variable size and sequence.

    abstract::Optical melting curves of 22 DNA dumbbells with the 16-base pair duplex sequence 5'-G-C-A-T-C-A-T-C-G-A-T-G-A-T-G-C-3' linked on both ends by single-strand loops of A, or C, sequences (iota = 2, 3, 4, 6, 8, 10, 14). T sequences (iota = 2, 3, 4, 6, 8, 10), and G iota sequences (iota = 2, 4) were measured in phosphate b...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/(SICI)1097-0282(199612)39:6%3C779::AID-BIP

    authors: Paner TM,Riccelli PV,Owczarzy R,Benight AS

    更新日期:1996-12-01 00:00:00

  • Time-resolved fluorescence resonance energy transfer studies of DNA bending in double-stranded oligonucleotides and in DNA-protein complexes.

    abstract::Time-resolved Förster resonance energy transfer (trFRET) has been used to obtain interdye distance distributions. These distributions give the most probable distance as well as a parameter, sigma, that characterize the width of the distribution. This latter parameter contains information not only on the flexibility of...

    journal_title:Biopolymers

    pub_type: 杂志文章,评审

    doi:10.1002/bip.10138

    authors: Parkhurst LJ,Parkhurst KM,Powell R,Wu J,Williams S

    更新日期:2001-01-01 00:00:00

  • Synthesis and characterization of the sweet protein brazzein.

    abstract::The sweet protein brazzein isolated from the fruit of the African plant, Pentadiplandra brazzeana Baillon is 2000-500 times sweeter than sucrose and consists of 54 amino acid residues with four intramolecular disulfide bonds. Brazzein was prepared by the fluoren-9-yl-methoxycarbonyl solid-phase method, and was identic...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/(sici)1097-0282(199607)39:1<95::aid-bip10>

    authors: Izawa H,Ota M,Kohmura M,Ariyoshi Y

    更新日期:1996-07-01 00:00:00

  • Fourier transform infared spectroscopy investigation of protein conformation in spray-dried protein/trehalose powders.

    abstract::Spray drying is a way to generate protein solids (powders), which is also true for lyophilization. Sugars are used to protect proteins from conformational changes and chemical degradations arising from drying processes and storage conditions such as the humidity. The influence of trehalose and humidity on the conforma...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.10558

    authors: French DL,Arakawa T,Li T

    更新日期:2004-03-01 00:00:00

  • Structural behavior of nanometric carbohydrate films transduced by a resonant technique.

    abstract::New optical nanoresonance effects enabled us to study the effect of ions on nanometric carbohydrate thin layers on chips. Immobilization was done via spin coating of the derivatized carbohydrate polymer at a metallized chip surface forming ultrathin films (about 50-300 nm thick) followed by photochemical cross-linking...

    journal_title:Biopolymers

    pub_type: 杂志文章

    doi:10.1002/bip.10371

    authors: Palkovits R,Mayer C,Bauer G,Winkler H,Pittner F,Schalkhammer T

    更新日期:2003-07-01 00:00:00