(Q51604061)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

title

Computation of the binding affinities of catechol-O-methyltransferase inhibitors: multisubstate relative free energy calculations (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

author

Patrício Soares-da-Silva

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

Nuno Palma

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

author name string

Maria João Bonifácio

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

Ana Isabel Loureiro

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

publication date

25 January 2012

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computational Chemistry

21 January 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

volume

33

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

issue

9

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

page(s)

970-986

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json

Discovery of a long-acting, peripherally selective inhibitor of catechol-O-methyltransferase.

21 January 2020

cites work

1 reference

Methylation pharmacogenetics: catechol O-methyltransferase, thiopurine methyltransferase, and histamine N-methyltransferase

21 January 2018

1 reference

New, selective catechol-O-methyltransferase inhibitors as therapeutic agents in Parkinson's disease

21 January 2018

1 reference

New selective COMT inhibitors: useful adjuncts for Parkinson's disease?

21 January 2018

1 reference

Rationale for selective COMT inhibitors as adjuncts in the drug treatment of Parkinson's disease.

21 January 2018

1 reference

Catechol-O-methyltransferase and its inhibitors in Parkinson's disease

21 January 2018

1 reference

Crystal structure of catechol O-methyltransferase

21 January 2018

1 reference

Kinetics and crystal structure of catechol-o-methyltransferase complex with co-substrate and a novel inhibitor with potential therapeutic application

21 January 2018

1 reference

Synthesis, biological evaluation, and molecular modeling studies of a novel, peripherally selective inhibitor of catechol-O-methyltransferase.

21 January 2018

1 reference

Crystal structures of human 108V and 108M catechol O-methyltransferase

21 January 2018

1 reference

PLS modelling of structure-activity relationships of catechol O-methyltransferase inhibitors

21 January 2018

1 reference

Are free energy calculations useful in practice? A comparison with rapid scoring functions for the p38 MAP kinase protein system

21 January 2018

1 reference

A critical assessment of docking programs and scoring functions

21 January 2018

1 reference

Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model

21 January 2018

1 reference

Direct calculation of the binding free energies of FKBP ligands

21 January 2018

1 reference

Free energies of ligand binding for structurally diverse compounds

21 January 2018

1 reference

Absolute binding free energy calculations using molecular dynamics simulations with restraining potentials

21 January 2018

1 reference

Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics

21 January 2018

1 reference

On the use of orientational restraints and symmetry corrections in alchemical free energy calculations

21 January 2018

1 reference

Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods

21 January 2018

1 reference

Proline cis-trans isomerization in staphylococcal nuclease: multi-substrate free energy perturbation calculations

21 January 2018

1 reference

Enhancing the accuracy, the efficiency and the scope of free energy simulations

21 January 2018

1 reference

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

21 January 2018

1 reference

Diverse, high-quality test set for the validation of protein-ligand docking performance.

21 January 2018

1 reference

Development and validation of a genetic algorithm for flexible docking

21 January 2018

1 reference

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

21 January 2018

1 reference

QM−FE and Molecular Dynamics Calculations on CatecholO-Methyltransferase: Free Energy of Activation in the Enzyme and in Aqueous Solution and Regioselectivity of the Enzyme-Catalyzed Reaction

21 January 2018

1 reference

The maximal affinity of ligands

21 January 2018

1 reference

Kinetics of human soluble and membrane-bound catechol O-methyltransferase: a revised mechanism and description of the thermolabile variant of the enzyme

21 January 2018

1 reference

On the nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorations

21 January 2018

1 reference

Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase

21 January 2018

1 reference

Binding Affinities of Host–Guest, Protein–Ligand, and Protein–Transition‐State Complexes

21 January 2018

1 reference

Beyond picomolar affinities: quantitative aspects of noncovalent and covalent binding of drugs to proteins

21 January 2018

1 reference

Why enzymes are proficient catalysts: beyond the Pauling paradigm

21 January 2018

1 reference

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

21 January 2018

1 reference

Decomposition of the Free Energy of a System in Terms of Specific Interactions

21 January 2018

1 reference

Surface topography dependence of biomolecular hydrophobic hydration

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.22926

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

DBLP publication ID

journals/jcc/PalmaBLS12

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22278964%20AND%20SRC:MED&resulttype=core&format=json