Protein folding by motion planning.

Abstract:

:We investigate a novel approach for studying protein folding that has evolved from robotics motion planning techniques called probabilistic roadmap methods (PRMs). Our focus is to study issues related to the folding process, such as the formation of secondary and tertiary structures, assuming we know the native fold. A feature of our PRM-based framework is that the large sets of folding pathways in the roadmaps it produces, in just a few hours on a desktop PC, provide global information about the protein's energy landscape. This is an advantage over other simulation methods such as molecular dynamics or Monte Carlo methods which require more computation and produce only a single trajectory in each run. In our initial studies, we obtained encouraging results for several small proteins. In this paper, we investigate more sophisticated techniques for analyzing the folding pathways in our roadmaps. In addition to more formally revalidating our previous results, we present a case study showing that our technique captures known folding differences between the structurally similar proteins G and L.

journal_name

Phys Biol

journal_title

Physical biology

authors

Thomas S,Song G,Amato NM

doi

10.1088/1478-3975/2/4/S09

keywords:

subject

Has Abstract

pub_date

2005-11-09 00:00:00

pages

S148-55

issue

4

eissn

1478-3967

issn

1478-3975

pii

S1478-3975(05)06767-1

journal_volume

2

pub_type

杂志文章
  • Optimizing likelihood models for particle trajectory segmentation in multi-state systems.

    abstract::Particle tracking offers significant insight into the molecular mechanics that govern the behavior of living cells. The analysis of molecular trajectories that transition between different motive states, such as diffusive, driven and tethered modes, is of considerable importance, with even single trajectories containi...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/aacd5a

    authors: Young DC,Scrimgeour J

    更新日期:2018-07-06 00:00:00

  • The diversity of physical forces and mechanisms in intermolecular interactions.

    abstract::Intermolecular interactions became an inherent part of the structure-function paradigm. Therefore, the generalized concept of protein stability and interactions should consider the balance of stabilizing forces working in different types of intermolecular interactions. We consider here two 'extremes' of protein intera...

    journal_title:Physical biology

    pub_type: 杂志文章,评审

    doi:10.1088/1478-3975/8/3/035002

    authors: Berezovsky IN

    更新日期:2011-06-01 00:00:00

  • The case for biophysics super-groups in physics departments.

    abstract::Increasing numbers of physicists engage in research activities that address biological questions from physics perspectives or strive to develop physics insights from active biological processes. The on-going development and success of such activities morph our ways of thinking about what it is to 'do biophysics' and a...

    journal_title:Physical biology

    pub_type: 社论

    doi:10.1088/1478-3975/aaca0a

    authors: Hoogenboom BW,Leake MC

    更新日期:2018-07-06 00:00:00

  • Environmental selection of the feed-forward loop circuit in gene-regulation networks.

    abstract::Gene-regulation networks contain recurring elementary circuits termed network motifs. It is of interest to understand under which environmental conditions each motif might be selected. To address this, we study one of the most significant network motifs, a three-gene circuit called the coherent feed-forward loop (FFL)...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/2/2/001

    authors: Dekel E,Mangan S,Alon U

    更新日期:2005-06-01 00:00:00

  • Modeling collective cell migration in geometric confinement.

    abstract::Monolayer expansion has generated great interest as a model system to study collective cell migration. During such an expansion the culture front often develops 'fingers', which we have recently modeled using a proposed feedback between the curvature of the monolayer's leading edge and the outward motility of the edge...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/aa6591

    authors: Tarle V,Gauquelin E,Vedula SRK,D'Alessandro J,Lim CT,Ladoux B,Gov NS

    更新日期:2017-05-03 00:00:00

  • ENVIRONMENT: a computational platform to stochastically simulate reacting and self-reproducing lipid compartments.

    abstract::'ENVIRONMENT' is a computational platform that has been developed in the last few years with the aim to simulate stochastically the dynamics and stability of chemically reacting protocellular systems. Here we present and describe some of its main features, showing how the stochastic kinetics approach can be applied to...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/7/3/036002

    authors: Mavelli F,Ruiz-Mirazo K

    更新日期:2010-08-11 00:00:00

  • Calcium oscillations in wounded fibroblast monolayers are spatially regulated through substrate mechanics.

    abstract::The maintenance of tissue integrity is essential for the life of multicellular organisms. Healing of a skin wound is a paradigm for how various cell types localize and repair tissue perturbations in an orchestrated fashion. To investigate biophysical mechanisms associated with wound localization, we focus on a model s...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/aa6b67

    authors: Lembong J,Sabass B,Stone HA

    更新日期:2017-06-28 00:00:00

  • A new scenario for gravity detection in plants: the position sensor hypothesis.

    abstract::The detection of gravity plays a fundamental role during the growth and evolution of plants. Although progress has been made in our understanding of the molecular, cellular and physical mechanisms involved in the gravity detection, a coherent scenario consistent with all the observations is still lacking. In this spec...

    journal_title:Physical biology

    pub_type: 杂志文章,评审

    doi:10.1088/1478-3975/aa6876

    authors: Pouliquen O,Forterre Y,Bérut A,Chauvet H,Bizet F,Legué V,Moulia B

    更新日期:2017-05-23 00:00:00

  • Helices in peptoids of alpha- and beta-peptides.

    abstract::Peptoids of alpha- and beta-peptides (alpha- and beta-peptoids) can be obtained by shifting the amino acid side chains from the backbone carbon atoms of the monomer constituents to the peptide nitrogen atoms. They are, therefore, N-substituted poly-glycines and poly-beta-alanines, respectively. Due to the substituted ...

    journal_title:Physical biology

    pub_type: 杂志文章,评审

    doi:10.1088/1478-3975/3/1/S01

    authors: Baldauf C,Günther R,Hofmann HJ

    更新日期:2006-02-02 00:00:00

  • Modeling proteasome dynamics in Parkinson's disease.

    abstract::In Parkinson's disease (PD), there is evidence that alpha-synuclein (alphaSN) aggregation is coupled to dysfunctional or overburdened protein quality control systems, in particular the ubiquitin-proteasome system. Here, we develop a simple dynamical model for the on-going conflict between alphaSN aggregation and the m...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/6/3/036005

    authors: Sneppen K,Lizana L,Jensen MH,Pigolotti S,Otzen D

    更新日期:2009-05-01 00:00:00

  • Molecular dynamics simulations of folding processes of a beta-hairpin in an implicit solvent.

    abstract::Computer simulations of beta-hairpin folding are relatively difficult, especially those based on the explicit water model. This greatly limits the complete analysis and understanding of their folding mechanisms. In this paper, we use the generalized Born/solvent accessible implicit solvent model to simulate the foldin...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/3/3/001

    authors: Chen C,Xiao Y

    更新日期:2006-08-24 00:00:00

  • Requirements for efficient cell-type proportioning: regulatory timescales, stochasticity and lateral inhibition.

    abstract::The proper functioning of multicellular organisms requires the robust establishment of precise proportions between distinct cell types. This developmental differentiation process typically involves intracellular regulatory and stochastic mechanisms to generate cell-fate diversity as well as intercellular signaling mec...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/13/2/026007

    authors: Pfeuty B,Kaneko K

    更新日期:2016-05-11 00:00:00

  • A Rho-GTPase based model explains group advantage in collective chemotaxis of neural crest cells.

    abstract::A cluster of neural crest cells (NCCs) may chemotax up a shallow external gradient to which a single cell is unresponsive. To explain this intriguing 'group advantage', we propose a chemo-mechanical model based on the signaling proteins Rac1 and RhoA. We represent each cell as a polygon with nodes connected by elastic...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/ab71f1

    authors: Merchant B,Feng JJ

    更新日期:2020-03-10 00:00:00

  • Noisy cell growth rate leads to fluctuating protein concentration in bacteria.

    abstract::The present study discusses a prime cause of fluctuating protein concentrations, which play a significant role in generating phenotypic diversity in bacteria. A genetic circuit integrated in a bacterial genome was used to evaluate the cell-to-cell variation in protein concentration. A simple dynamic model, comprising ...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/6/3/036015

    authors: Tsuru S,Ichinose J,Kashiwagi A,Ying BW,Kaneko K,Yomo T

    更新日期:2009-06-30 00:00:00

  • Accurate particle-based simulation of adsorption, desorption and partial transmission.

    abstract::Particle-based simulators represent molecules of interest with point-like particles that diffuse and react in continuous space. These simulators are often used to investigate spatial or stochastic aspects of biochemical systems. This paper presents new particle-based simulation algorithms for modeling interactions bet...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/6/4/046015

    authors: Andrews SS

    更新日期:2009-11-12 00:00:00

  • Branching geometry induced by lung self-regulated growth.

    abstract::Branching morphogenesis is a widely spread phenomenon in nature. In organogenesis, it results from the inhomogeneous growth of the epithelial sheet, leading to its repeated branching into surrounding mesoderm. Lung morphogenesis is an emblematic example of tree-like organogenesis common to most mammals. The core signa...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/9/6/066006

    authors: Clément R,Douady S,Mauroy B

    更新日期:2012-12-01 00:00:00

  • An automated image analysis framework for segmentation and division plane detection of single live Staphylococcus aureus cells which can operate at millisecond sampling time scales using bespoke Slimfield microscopy.

    abstract::Staphylococcus aureus is an important pathogen, giving rise to antimicrobial resistance in cell strains such as Methicillin Resistant S. aureus (MRSA). Here we report an image analysis framework for automated detection and image segmentation of cells in S. aureus cell clusters, and explicit identification of their cel...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/13/5/055002

    authors: Wollman AJ,Miller H,Foster S,Leake MC

    更新日期:2016-10-17 00:00:00

  • Comment on: The cancer Warburg effect may be a testable example of the minimum entropy production rate principle.

    abstract::This comment argues against the view that cancer cells produce less entropy than normal cells as stated in a recent paper by Marín and Sabater. The basic principle of estimation of entropy production rate in a living cell is discussed, emphasizing the fact that entropy production depends on both the amount of heat exc...

    journal_title:Physical biology

    pub_type: 评论,杂志文章

    doi:10.1088/1478-3975/aa8eab

    authors: Sadeghi Ghuchani M

    更新日期:2018-02-08 00:00:00

  • The variety of cytosolic calcium responses and possible roles of PLC and PKC.

    abstract::A model of ligand-induced intracellular calcium (Ca2+) responses incorporating phospholipase C (PLC) and protein kinase C (PKC) is developed for the purpose of understanding the mechanisms underlying the observed temporal patterns of intracellular calcium (Ca(i)2+) under sustained agonist stimulation. Some studies hav...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/4/4/009

    authors: Kang M,Othmer HG

    更新日期:2007-12-13 00:00:00

  • The role of source delocalization in the development of morphogen gradients.

    abstract::Successful biological development via spatial regulation of cell differentiation relies on the action of multiple signaling molecules that are known as morphogens. It is now well-established that signaling molecules create non-uniform concentration profiles, morphogen gradients, that activate different genes, leading ...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/12/2/026006

    authors: Teimouri H,Kolomeisky AB

    更新日期:2015-04-17 00:00:00

  • Kinetics of cellular uptake of viruses and nanoparticles via clathrin-mediated endocytosis.

    abstract::Several viruses exploit clathrin-mediated endocytosis to gain entry into host cells. This process is also used extensively in biomedical applications to deliver nanoparticles (NPs) to diseased cells. The internalization of these nano-objects is controlled by the assembly of a clathrin-containing protein coat on the cy...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/13/1/016005

    authors: Banerjee A,Berezhkovskii A,Nossal R

    更新日期:2016-02-12 00:00:00

  • A hybrid particle-field molecular dynamics approach: a route toward efficient coarse-grained models for biomembranes.

    abstract::This paper gives an overview of the coarse-grained models of phospholipids recently developed by the authors in the frame of a hybrid particle-field molecular dynamics technique. This technique employs a special class of coarse-grained models that are gaining popularity because they allow simulations of large scale sy...

    journal_title:Physical biology

    pub_type: 杂志文章,评审

    doi:10.1088/1478-3975/10/4/045007

    authors: Milano G,Kawakatsu T,De Nicola A

    更新日期:2013-08-01 00:00:00

  • Deciphering the axonal transport kinetics of neurofilaments using the fluorescence photoactivation pulse-escape method.

    abstract::Neurofilaments are transported along axons stochastically in a stop-and-go manner, cycling between brief bouts of rapid movement and pauses that can vary from seconds to hours in length. Presently the only way to analyze neurofilament pausing experimentally on both long and short time scales is the pulse-escape method...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/11/2/026001

    authors: Li Y,Brown A,Jung P

    更新日期:2014-04-01 00:00:00

  • FACS-sorted particles reduce the data variance in optical tweezers-assisted dynamic force spectroscopy measurements.

    abstract::By combining optical tweezers-assisted dynamic force spectroscopy experiments with fluorescence activated cell sorting (FACS), we demonstrate a new approach to reducing the data variance in measuring receptor-ligand interactions on a single molecule level by ensuring similar coating densities. Therefore, the carboxyfl...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/10/4/046004

    authors: Stangner T,Singer D,Wagner C,Gutsche C,Ueberschär O,Hoffmann R,Kremer F

    更新日期:2013-08-01 00:00:00

  • Thermostability in rubredoxin and its relationship to mechanical rigidity.

    abstract::The source of increased stability in proteins from organisms that thrive in extreme thermal environments is not well understood. Previous experimental and theoretical studies have suggested many different features possibly responsible for such thermostability. Many of these thermostabilizing mechanisms can be accounte...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/7/1/016002

    authors: Rader AJ

    更新日期:2009-12-11 00:00:00

  • Uncovering the release mechanism of nucleotide import by HIV-1 capsid.

    abstract::Efficient nucleotide import is critical to fuel the reverse DNA synthesis that takes place within the HIV-1 capsid. However, the mechanism by which the HIV-1 capsid imports nucleotides is presently unclear. In this work, we carry out a series of Brownian diffusion simulations to elucidate the nucleotide import process...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/abbf32

    authors: Song G

    更新日期:2020-10-07 00:00:00

  • Spin symmetry transitions make DNA strands separate. New insight into the mechanism of transcription.

    abstract::The DFT:B3LYP (6-31G** basis set) method, including the hyperfine and spin-orbit couplings (HFC and SOC, respectively), is used to study the separation of two complementary trinucleotide sequences, (dC-dG-dA)-(dG-dC-dT), upon the action of two Mg(2+) cofactors (a simplified model). The computations reveal a crossing o...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/12/6/066017

    authors: Tulub AA,Stefanov VE

    更新日期:2015-12-10 00:00:00

  • Impact of charge variation on the encapsulation of nanoparticles by virus coat proteins.

    abstract::Electrostatic interaction is the driving force for the encapsulation by virus coat proteins of nanoparticles such as quantum dots, gold particles and magnetic beads for, e.g., imaging and therapeutic purposes. In recent experimental work, Daniel et al (2010 ACS Nano 4 3853-60) found the encapsulation efficiency to sen...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/9/6/066004

    authors: Lin HK,van der Schoot P,Zandi R

    更新日期:2012-12-01 00:00:00

  • Structural properties of replication origins in yeast DNA sequences.

    abstract::Sequence-dependent DNA flexibility is an important structural property originating from the DNA 3D structure. In this paper, we investigate the DNA flexibility of the budding yeast (S. Cerevisiae) replication origins on a genome-wide scale using flexibility parameters from two different models, the trinucleotide and t...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/5/3/036012

    authors: Cao XQ,Zeng J,Yan H

    更新日期:2008-09-29 00:00:00

  • Rayleigh instability of the inverted one-cell amphibian embryo.

    abstract::The one-cell amphibian embryo is modeled as a rigid spherical shell containing equal volumes of two immiscible fluids with different densities and viscosities and a surface tension between them. The fluids represent denser yolk in the bottom hemisphere and clearer cytoplasm and the germinal vesicle in the top hemisphe...

    journal_title:Physical biology

    pub_type: 杂志文章

    doi:10.1088/1478-3975/5/1/015006

    authors: Nouri C,Luppes R,Veldman AE,Tuszynski JA,Gordon R

    更新日期:2008-04-10 00:00:00