Detalhe da pesquisa
1.
Free energies at QM accuracy from force fields via multimap targeted estimation.
Proc Natl Acad Sci U S A;
120(46): e2304308120, 2023 Nov 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37931103
2.
Determination of the quality of lipoproteins by Raman spectroscopy in obese and healthy subjects.
Analyst;
148(9): 2012-2020, 2023 May 02.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36974521
3.
Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations.
J Chem Inf Model;
63(9): 2842-2856, 2023 05 08.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37053454
4.
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations.
J Chem Inf Model;
63(12): 3647-3658, 2023 06 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37319347
5.
A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar.
J Chem Phys;
159(1)2023 Jul 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37409767
6.
Acute myocardial infarction and large coronary thrombosis in a patient with COVID-19.
Catheter Cardiovasc Interv;
97(2): 272-277, 2021 02 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32767631
7.
Discovery of a novel class of inhaled dual pharmacology muscarinic antagonist and ß2 agonist (MABA) for the treatment of chronic obstructive pulmonary disease (COPD).
Bioorg Med Chem Lett;
41: 127975, 2021 06 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33753262
8.
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions.
J Comput Aided Mol Des;
35(2): 131-166, 2021 02.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33394238
9.
Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.
J Comput Aided Mol Des;
34(4): 335-370, 2020 04.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32107702
10.
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.
J Comput Aided Mol Des;
34(5): 601-633, 2020 05.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31984465
11.
Preserving air pollution forest archives accessible through dendrochemistry.
J Environ Manage;
264: 110462, 2020 Jun 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32250895
12.
Computational Fluorine Scanning Using Free-Energy Perturbation.
J Chem Inf Model;
59(6): 2776-2784, 2019 06 24.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31046267
13.
Ileal interposition coupled with duodenal diverted sleeve gastrectomy versus standard medical treatment in type 2 diabetes mellitus obese patients: long-term results of a case-control study.
Surg Endosc;
33(5): 1553-1563, 2019 05.
Artigo
em Inglês
| MEDLINE
| ID: mdl-30225603
14.
Overview of the SAMPL6 host-guest binding affinity prediction challenge.
J Comput Aided Mol Des;
32(10): 937-963, 2018 10.
Artigo
em Inglês
| MEDLINE
| ID: mdl-30415285
15.
Long-term effects of inhaled corticosteroids on sputum bacterial and viral loads in COPD.
Eur Respir J;
50(4)2017 10.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28982774
16.
Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8.
J Chem Inf Model;
57(2): 159-169, 2017 02 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28080056
17.
Phenomenology of COPD: interpreting phenotypes with the ECLIPSE study.
Monaldi Arch Chest Dis;
83(1-2): 721, 2016 10 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27748465
18.
CHF6001 I: a novel highly potent and selective phosphodiesterase 4 inhibitor with robust anti-inflammatory activity and suitable for topical pulmonary administration.
J Pharmacol Exp Ther;
352(3): 559-67, 2015 Mar.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25576075
19.
Osteopetrosis: a Case of 'Hostile Chest' Associated with Symptomatic Aortic Valve Stenosis.
J Heart Valve Dis;
24(1): 126-9, 2015 Jan.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26182630
20.
Asthma under/misdiagnosis in primary care setting: an observational community-based study in Italy.
Clin Mol Allergy;
13: 26, 2015.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26576132