(Q35749668)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

title

Sampling protein motion and solvent effect during ligand binding (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

1 reference

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

Luciana Marinelli

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

Sandro Cosconati

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

Concettina La Motta

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

Stefania Sartini

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

Federico Da Settimo Passetti

20 January 2020

7

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

Ettore Novellino

8

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

9

Michele Parrinello

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

6

Laura Mugnaini

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

language of work or name

English

0 references

publication date

11 January 2012

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

Proceedings of the National Academy of Sciences of the United States of America

20 January 2020

number of pages

6

1 reference

based on heuristic

inferred from page(s)

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

volume

109

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

issue

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

page(s)

1467-1472

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

Probing the links between in vitro potency, ADMET and physicochemical parameters.

20 January 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

20 years of gene therapy for SCID.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Sampling long time scale protein motions: OSRW simulation of active site loop conformational free energies in formyl-CoA:oxalate CoA transferase

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Structural and Metabolic Specificity of Methylthiocoformycin for Malarial Adenosine Deaminases

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Nucleotide-dependent conformational states of actin

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Random walk in orthogonal space to achieve efficient free-energy simulation of complex systems

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Conformational change of adenosine deaminase during ligand-exchange in a crystal

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Inhibition of adenosine deaminase attenuates inflammation in experimental colitis.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

A semiempirical free energy force field with charge-based desolvation

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Prediction of protein-ligand interactions. Docking and scoring: successes and gaps

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Comparison of multiple Amber force fields and development of improved protein backbone parameters

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Scalable molecular dynamics with NAMD

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Structural basis of compound recognition by adenosine deaminase

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Flexible docking in solution using metadynamics

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Structure-based design and synthesis of non-nucleoside, potent, and orally bioavailable adenosine deaminase inhibitors

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Escaping free-energy minima

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Enhancement of the antitumor activity of arabinofuranosyladenine of 2'-deoxycoformycin

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

Therapeutic potential for transient inhibition of adenosine deaminase in systemic inflammatory response syndrome

27 July 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

Structure-based design, synthesis, and structure-activity relationship studies of novel non-nucleoside adenosine deaminase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

Rational design of non-nucleoside, potent, and orally bioavailable adenosine deaminase inhibitors: predicting enzyme conformational change and metabolism

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

Novel, highly potent adenosine deaminase inhibitors containing the pyrazolo[3,4-d]pyrimidine ring system. Synthesis, structure-activity relationships, and molecular modeling studies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

Exploiting the pyrazolo[3,4-d]pyrimidin-4-one ring system as a useful template to obtain potent adenosine deaminase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

Exploring complex protein-ligand recognition mechanisms with coarse metadynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

From A to B in free energy space.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

The unfolded ensemble and folding mechanism of the C-terminal GB1 beta-hairpin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

Substrate binding mechanism of HIV-1 protease from explicit-solvent atomistic simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

Binding free energy calculations of adenosine deaminase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

Structure of bovine adenosine deaminase complexed with 6-hydroxy-1,6-dihydropurine riboside

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3277130

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

25 September 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

Coarse molecular dynamics of a peptide fragment: Free energy, kinetics, and long-time dynamics computations

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

Protein Conformational Transitions: The Closure Mechanism of a Kinase Explored by Atomistic Simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1112181108

High Levels of Adenosine Deaminase on Dendritic Cells Promote Autoreactive T Cell Activation and Diabetes in Nonobese Diabetic Mice

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22238423

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Long-term follow-up of remission duration, mortality, and second malignancies in hairy cell leukemia patients treated with pentostatin

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22238423

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1073/PNAS.1112181108

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

0 references

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

PubMed publication ID

22238423

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22238423%20AND%20SRC:MED&resulttype=core&format=json