(Q34184435)

31 July 2017

title

Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energy (English)

1 reference

31 July 2017

3

J Andrew McCammon

1 reference

31 July 2017

Richard H Henchman

2

0 references

author name string

Jessica M J Swanson

series ordinal

1

1 reference

31 July 2017

language of work or name

English

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publication date

1 January 2004

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31 July 2017

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31 July 2017

volume

86

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31 July 2017

issue

1 Pt 1

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31 July 2017

page(s)

67-74

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On the calculation of absolute macromolecular binding free energies

31 July 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1303837

Free energy simulations come of age: protein-ligand recognition

5 July 2018

1 reference

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Ligand binding affinities from MD simulations.

5 July 2018

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Electrostatics of nanosystems: application to microtubules and the ribosome

5 July 2018

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X-ray structures of small ligand-FKBP complexes provide an estimate for hydrophobic interaction energies

5 July 2018

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The statistical-thermodynamic basis for computation of binding affinities: a critical review

5 July 2018

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Reduced surface: an efficient way to compute molecular surfaces

5 July 2018

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Computational methods to predict binding free energy in ligand-receptor complexes

5 July 2018

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A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

5 July 2018

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Free energy via molecular simulation: applications to chemical and biomolecular systems

5 July 2018

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WHAT IF: a molecular modeling and drug design program

5 July 2018

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Contributions to the binding free energy of ligands to avidin and streptavidin.

5 July 2018

1 reference

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ES/IS: estimation of conformational free energy by combining dynamics simulations with explicit solvent with an implicit solvent continuum model.

28 October 2018

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Theory of biomolecular recognition

28 October 2018

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The contribution of vibrational entropy to molecular association. The dimerization of insulin.

28 October 2018

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The price of lost freedom: entropy of bimolecular complex formation

28 October 2018

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Synthetic Adenine Receptors: Direct Calculation of Binding Affinity and Entropy

7 January 2021

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Entropy changes accompanying association reactions of proteins

7 January 2021

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/14695250

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1016/S0006-3495(04)74084-9

1 reference

31 July 2017

1 reference

31 July 2017

1 reference