Protein folding kinetics and thermodynamics from atomistic simulation (Q36397899)

13 August 2017

Protein folding kinetics and thermodynamics from atomistic simulation (English)

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13 August 2017

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Kresten Lindorff-Larsen

object named as

Kresten Lindorff-Larsen

series ordinal

2

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author name string

Stefano Piana

series ordinal

1

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PMCID

3497772

13 August 2017

David E Shaw

series ordinal

3

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PMCID

3497772

13 August 2017

language of work or name

English

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publication date

20 July 2012

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Proceedings of the National Academy of Sciences of the United States of America

13 August 2017

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13 August 2017

109

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13 August 2017

44

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13 August 2017

17845-17850

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Bridging the Gap between Folding Simulations and Experiments: The Case of the Villin Headpiece

13 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Systematic validation of protein force fields against experimental data

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Single-molecule fluorescence experiments determine protein folding transition path times

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Atomistic molecular simulations of protein folding

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

MSMBuilder2: Modeling Conformational Dynamics at the Picosecond to Millisecond Scale

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

How fast-folding proteins fold

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Quantitative comparison of villin headpiece subdomain simulations and triplet-triplet energy transfer experiments

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

The protein folding network indicates that the ultrafast folding mutant of villin headpiece subdomain has a deeper folding funnel

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Making connections between ultrafast protein folding kinetics and molecular dynamics simulations

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Challenges in protein folding simulations: Timescale, representation, and analysis

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Atomic-level characterization of the structural dynamics of proteins

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Tackling force-field bias in protein folding simulations: folding of Villin HP35 and Pin WW domains in explicit water

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Protein folded states are kinetic hubs

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Improved side-chain torsion potentials for the Amber ff99SB protein force field

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

An unlocking/relocking barrier in conformational fluctuations of villin headpiece subdomain

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Common structural transitions in explicit-solvent simulations of villin headpiece folding

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Progress and challenges in the automated construction of Markov state models for full protein systems

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Experimental determination of upper bound for transition path times in protein folding from single-molecule photon-by-photon trajectories

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Optimized molecular dynamics force fields applied to the helix-coil transition of polypeptides

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Probing the folding transition state structure of the villin headpiece subdomain via side chain and backbone mutagenesis.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Chemical, physical, and theoretical kinetics of an ultrafast folding protein

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Estimating free-energy barrier heights for an ultrafast folding protein from calorimetric and kinetic data

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Efficient and verified simulation of a path ensemble for conformational change in a united-residue model of calmodulin.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Heterogeneity even at the speed limit of folding: large-scale molecular dynamics study of a fast-folding variant of the villin headpiece

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Comparison of multiple Amber force fields and development of improved protein backbone parameters

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Sub-microsecond protein folding

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

High-resolution x-ray crystal structures of the villin headpiece subdomain, an ultrafast folding protein

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Reaction coordinates and rates from transition paths

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Phi-value analysis by molecular dynamics simulations of reversible folding

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

STRIDE: a web server for secondary structure assignment from known atomic coordinates of proteins

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

The protein folding 'speed limit'.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Theory of protein folding

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Experimental tests of villin subdomain folding simulations

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Pathways to a protein folding intermediate observed in a 1-microsecond simulation in aqueous solution

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Diffusion in a rough potential

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Mapping the transition state and pathway of protein folding by protein engineering

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

How robust are protein folding simulations with respect to force field parameterization?

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Predicting fluorescence lifetimes and spectra of biopolymers.

28 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

A harmonic transition state approximation for the duration of reactive events in complex molecular rearrangements.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Coarse master equations for peptide folding dynamics.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3497772

Knowledge-based protein secondary structure assignment

21 September 2018

1 reference

Crossref

https://api.crossref.org/works/10.1073%2FPNAS.1201811109

Position-dependent diffusion coefficients and free energies from Bayesian analysis of equilibrium and replica molecular dynamics simulations

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1073%2FPNAS.1201811109

Transition times in the low-noise limit of stochastic dynamics

21 January 2018

1 reference

12 December 2020

A thermostable 35-residue subdomain within villin headpiece

1 reference

12 December 2020

Protein Simulations with an Optimized Water Model: Cooperative Helix Formation and Temperature-Induced Unfolded State Collapse

1 reference

12 December 2020

Simulations of tryptophan fluorescence dynamics during folding of the villin headpiece

1 reference

12 December 2020

Identifiers

DOI

10.1073/PNAS.1201811109

1 reference

13 August 2017

0 references

1 reference

13 August 2017

1 reference

PMCID

3497772