Detalhe da pesquisa
1.
Binding Sites of Bicarbonate in Phosphoenolpyruvate Carboxylase.
J Chem Inf Model
; 64(8): 3375-3385, 2024 Apr 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38533570
2.
Dual targeting of higher-order DNA structures by azacryptands induces DNA junction-mediated DNA damage in cancer cells.
Nucleic Acids Res
; 49(18): 10275-10288, 2021 10 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-34551430
3.
Effect of sampling on BACE-1 ligands binding free energy predictions via MM-PBSA calculations.
J Comput Chem
; 38(22): 1941-1951, 2017 08 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28568844
4.
A Hybrid Knowledge-Based and Empirical Scoring Function for Protein-Ligand Interaction: SMoG2016.
J Chem Inf Model
; 57(3): 584-593, 2017 03 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28191941
5.
Repurposing of rutin for the inhibition of norovirus replication.
Arch Virol
; 160(9): 2353-8, 2015 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-26112762
6.
Predicting new Ugi-smiles couplings: a combined experimental and theoretical study.
Chemistry
; 20(29): 9094-9, 2014 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24903608
7.
Are changes in antibiotic prophylaxis recommendations responsible for an increased risk of cefazolin allergy?
Anaesth Crit Care Pain Med
; 43(2): 101349, 2024 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-38278354
8.
Substituent effects in Ugi-smiles reactions.
J Phys Chem A
; 117(33): 8035-42, 2013 Aug 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-23885962
9.
Challenging 50 years of established views on Ugi reaction: a theoretical approach.
J Org Chem
; 77(3): 1361-6, 2012 Feb 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-22225432
10.
A qualitative failure of B3LYP for textbook organic reactions.
Phys Chem Chem Phys
; 14(19): 7170-5, 2012 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-22491187
11.
Click-Chemistry-Based Biomimetic Ligands Efficiently Capture G-Quadruplexes In Vitro and Help Localize Them at DNA Damage Sites in Human Cells.
JACS Au
; 2(7): 1588-1595, 2022 Jul 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-35911444
12.
Evidences for the key role of hydrogen bonds in nucleophilic aromatic substitution reactions.
Chemistry
; 17(52): 14929-34, 2011 Dec 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-22113894
13.
A density functional theory study of the Nef-isocyanide reaction: mechanism, influence of parameters and scope.
J Phys Chem A
; 115(35): 10106-12, 2011 Sep 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-21786773
14.
Protein Preferential Solvation in Water:Glycerol Mixtures.
J Phys Chem B
; 124(8): 1424-1437, 2020 02 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-31999925
15.
Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent.
J Phys Chem B
; 121(29): 7027-7041, 2017 07 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28675789
16.
OpenGrowth: An Automated and Rational Algorithm for Finding New Protein Ligands.
J Med Chem
; 59(9): 4171-88, 2016 05 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-26356253
17.
Evolutionary dynamics of viral escape under antibodies stress: A biophysical model.
Protein Sci
; 25(7): 1332-40, 2016 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26939576