(Q46770714)

25 December 2017

title

Glycogen phosphorylase inhibitors: a free energy perturbation analysis of glucopyranose spirohydantoin analogues (English)

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25 December 2017

author

Evangelia Chrysina

5

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25 December 2017

Martin Karplus

8

object named as

Karplus M

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25 December 2017

Archontis G

1

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25 December 2017

Watson KA

2

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25 December 2017

Xie Q

3

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25 December 2017

Andreou G

4

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25 December 2017

Zographos SE

6

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25 December 2017

Oikonomakos NG

7

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25 December 2017

language of work or name

English

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publication date

1 December 2005

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25 December 2017

published in

Proteins

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25 December 2017

volume

61

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25 December 2017

issue

4

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25 December 2017

page(s)

984-998

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25 December 2017

Optimized Monte Carlo data analysis

cites work

1 reference

11 October 2022

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Binding of beta-D-glucopyranosyl bismethoxyphosphoramidate to glycogen phosphorylase b: kinetic and crystallographic studies

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A new allosteric site in glycogen phosphorylase b as a target for drug interactions

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

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Flavopiridol inhibits glycogen phosphorylase by binding at the inhibitor site

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Estimation of binding affinities for celecoxib analogues with COX-2 via Monte Carlo-extended linear response

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Hidden thermodynamics of mutant proteins: a molecular dynamics analysis

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

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Binding ofN-acetyl-N ′-β-d-glucopyranosyl urea andN-benzoyl-N ′-β-d-glucopyranosyl urea to glycogen phosphorylaseb

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The meaning of component analysis: decomposition of the free energy in terms of specific interactions.

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Allosteric inhibition of glycogen phosphorylaseaby the potential antidiabetic drug 3-isopropyl 4-(2-chlorophenyl)-1,4-dihydro-1-ethyl-2-methyl-pyridine-3,5,6-tricarboxylate

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Kinetic and crystallographic studies on 2-(beta-D-glucopyranosyl)-5-methyl-1, 3, 4-oxadiazole, -benzothiazole, and -benzimidazole, inhibitors of muscle glycogen phosphorylase b. Evidence for a new binding site.

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Proton binding to proteins: pK(a) calculations with explicit and implicit solvent models.

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

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11 October 2022

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Simulation analysis of the stability mutant R96H of T4 lysozyme.

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Design of inhibitors of glycogen phosphorylase: a study of alpha- and beta-C-glucosides and 1-thio-beta-D-glucose compounds

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11 October 2022

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Kinetic and crystallographic studies of glucopyranosylidene spirothiohydantoin binding to glycogen phosphorylase B

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Free energy simulations come of age: protein-ligand recognition

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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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Absolute Binding Free Energies: A Quantitative Approach for Their Calculation

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11 October 2022

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The structure of glycogen phosphorylase b with an alkyldihydropyridine-dicarboxylic acid compound, a novel and potent inhibitor

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11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

Comparison of simple potential functions for simulating liquid water

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11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

A new method for predicting binding affinity in computer-aided drug design

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11 October 2022

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Active site dynamics in protein molecules: a stochastic boundary molecular-dynamics approach.

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11 October 2022

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Glycogen phosphorylase as a molecular target for type 2 diabetes therapy

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11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

Binding free energy differences in a TCR-peptide-MHC complex induced by a peptide mutation: a simulation analysis.

1 reference

11 October 2022

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23 Theoretical calculations of relative affinities of binding

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

Crystallographic Studies on α- and β-D-glucopyranosyl Formamide Analogues, Inhibitors of Glycogen Phosphorylase

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

Glucose analogue inhibitors of glycogen phosphorylase: the design of potential drugs for diabetes

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

Comparison of the binding of glucose and glucose 1-phosphate derivatives to T-state glycogen phosphorylase b

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

Raster3D: photorealistic molecular graphics

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11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

MOLSCRIPT: a program to produce both detailed and schematic plots of protein structures

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11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

Polar hydrogen positions in proteins: Empirical energy placement and neutron diffraction comparison

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

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

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

The structure of a glycogen phosphorylase glucopyranose spirohydantoin complex at 1.8 A resolution and 100 K: the role of the water structure and its contribution to binding

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

The many roles of computation in drug discovery

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/PROT.20641

Identifiers

DOI

10.1002/PROT.20641

1 reference

25 December 2017

1 reference

25 December 2017