Efficient calculation of molecular configurational entropies using an information theoretic approximation (Q28389496)

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20 January 2020

title

Efficient calculation of molecular configurational entropies using an information theoretic approximation (English)

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20 January 2020

3

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20 January 2020

author name string

Bracken M King

series ordinal

1

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20 January 2020

Nathaniel W Silver

series ordinal

2

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20 January 2020

language of work or name

English

0 references

publication date

22 February 2012

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Journal of Physical Chemistry B

20 January 2020

published in

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20 January 2020

volume

116

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issue

9

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20 January 2020

page(s)

2891-2904

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All-atom empirical potential for molecular modeling and dynamics studies of proteins

20 January 2020

cites work

1 reference

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Quantifying Correlations Between Allosteric Sites in Thermodynamic Ensembles

20 March 2017

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20 March 2017

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HIV-1 Protease Inhibitors from Inverse Design in the Substrate Envelope Exhibit Subnanomolar Binding to Drug-Resistant Variants

20 March 2017

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Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods

20 March 2017

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Nearest-neighbor nonparametric method for estimating the configurational entropy of complex molecules

20 March 2017

1 reference

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Statistical thermodynamics of internal rotation in a hindering potential of mean force obtained from computer simulations

20 March 2017

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De novo protein design: fully automated sequence selection

20 March 2017

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Extraction of configurational entropy from molecular simulations via an expansion approximation

20 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

6 April 2017

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The dead-end elimination theorem and its use in protein side-chain positioning

7 April 2017

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MIST: Maximum Information Spanning Trees for dimension reduction of biological data sets

29 September 2017

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Redistribution and loss of side chain entropy upon formation of a calmodulin-peptide complex

29 September 2017

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Exploring the conformational space of protein side chains using dead-end elimination and the A* algorithm

29 September 2017

1 reference

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Protein design automation

29 September 2017

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Calculation of the total electrostatic energy of a macromolecular system: solvation energies, binding energies, and conformational analysis

29 September 2017

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Evaluating the Accuracy of the Quasiharmonic Approximation

29 September 2017

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Equilibration of experimentally determined protein structures for molecular dynamics simulation.

27 November 2018

1 reference

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Free energy, entropy, and induced fit in host-guest recognition: calculations with the second-generation mining minima algorithm

27 November 2018

1 reference

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Physical nature of higher-order mutual information: intrinsic correlations and frustration

27 November 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22229789

inferred from PubMed ID database lookup

12 December 2020

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Identifiers

DOI

10.1021/JP2068123

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22229789%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

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20 January 2020

PubMed publication ID

22229789

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