(Q34691182)

4 August 2017

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title

Free energy simulations come of age: protein-ligand recognition (English)

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4 August 2017

Thomas Simonson

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Martin Karplus

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4 August 2017

Georgios Archontis

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4 August 2017

language of work or name

English

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publication date

1 June 2002

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Accounts of Chemical Research

4 August 2017

published in

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4 August 2017

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4 August 2017

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4 August 2017

page(s)

430-437

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Thermodynamics of protein-peptide interactions in the ribonuclease-S system studied by molecular dynamics and free energy calculations

4 August 2017

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Absolute and relative binding free energy calculations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches

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Free energy simulations: the meaning of the individual contributions from a component analysis.

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Hydrogen bonding and biological specificity analysed by protein engineering

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Why is it so difficult to simulate entropies, free energies, and their differences?

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Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition by aspartyl-tRNA synthetase

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Simulations of the Estrogen Receptor Ligand-Binding Domain: Affinity of Natural Ligands and Xenoestrogens

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Electrostatic interactions in the GCN4 leucine zipper: substantial contributions arise from intramolecular interactions enhanced on binding

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Molecular dynamics simulations of biomolecules: long-range electrostatic effects

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Computational analysis of PKA-balanol interactions

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First-principles calculation of the folding free energy of a three-helix bundle protein

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11 October 2022

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11 October 2022

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11 October 2022

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11 October 2022

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Investigating the binding specificity of U1A-RNA by computational mutagenesis

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11 October 2022

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Do salt bridges stabilize proteins? A continuum electrostatic analysis.

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/AR010030M

Molecular dynamics and free-energy calculations applied to affinity maturation in antibody 48G7.

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/AR010030M

Identifiers

DOI

10.1021/AR010030M

1 reference

release_5a26adh5bnc6bimjttdmvn6gtu

4 August 2017

Fatcat ID

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https://api.fatcat.wiki/v0/release/5a26adh5bnc6bimjttdmvn6gtu

Fatcat

reference URL

mapped directly with Wikidata item

24 November 2022

based on heuristic

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