Systematic validation of protein force fields against experimental data (Q28731830)

1

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Ron Ofer Dror

5

object named as

Ron O Dror

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author name string

Paul Maragakis

2

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Stefano Piana

3

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Michael P Eastwood

4

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David E Shaw

Creative Commons Attribution 4.0 International

6

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language of work or name

English

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publication date

2012

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published in

PLOS One

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volume

7

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page(s)

e32131

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issue

2

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copyright license

start time

22 February 2012

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

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cites work

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Weak Long-Range Correlated Motions in a Surface Patch of Ubiquitin Involved in Molecular Recognition

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

17 March 2017

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Crystal structure of a ten-amino acid protein

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Recognition dynamics up to microseconds revealed from an RDC-derived ubiquitin ensemble in solution

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

17 March 2017

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Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations

17 March 2017

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A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

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GPU-accelerated molecular modeling coming of age

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Atomic-level characterization of the structural dynamics of proteins

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

3 June 2018

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

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Scrutinizing molecular mechanics force fields on the submicrosecond timescale with NMR data

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

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Force field bias in protein folding simulations

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3 June 2018

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Are current molecular dynamics force fields too helical?

3 June 2018

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Improved sampling methods for molecular simulation

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3 June 2018

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Protein dynamics: Moore's law in molecular biology.

3 June 2018

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Markov models of molecular kinetics: generation and validation

21 January 2018

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Comparison of simple potential functions for simulating liquid water

21 January 2018

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Validation of Protein Structure from Anisotropic Carbonyl Chemical Shifts in a Dilute Liquid Crystalline Phase

21 January 2018

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Evaluation of backbone proton positions and dynamics in a small protein by liquid crystal NMR spectroscopy

21 January 2018

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Limits on variations in protein backbone dynamics from precise measurements of scalar couplings.

21 January 2018

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Interpreting Dynamically-Averaged Scalar Couplings in Proteins

21 January 2018

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Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics

21 January 2018

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Exploring multiple timescale motions in protein GB3 using accelerated molecular dynamics and NMR spectroscopy

21 January 2018

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PubMed

https://pubmed.ncbi.nlm.nih.gov/22384157

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Balance between α and β Structures in Ab Initio Protein Folding

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22384157

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1371/JOURNAL.PONE.0032131

1 reference

343752

ADS bibcode

2012PLoSO...732131L

0 references

343752

1 reference

1 reference

1 reference