Detalhe da pesquisa
1.
Rational prioritization strategy allows the design of macrolide derivatives that overcome antibiotic resistance.
Proc Natl Acad Sci U S A
; 118(46)2021 11 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-34750269
2.
QM/MM study of the taxadiene synthase mechanism.
J Comput Chem
; 40(21): 1902-1910, 2019 08 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31062376
3.
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation.
J Comput Chem
; 40(4): 638-649, 2019 Feb 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-30549072
4.
The rotation-vibration spectrum of methyl fluoride from first principles.
Phys Chem Chem Phys
; 21(7): 3496-3505, 2019 Feb 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-29790517
5.
Equilibrium Structures of the Phosphorus Trihalides PF3 and PCl3, and the Phosphoranes PH3F2, PF5, PCl3F2, and PCl5.
J Phys Chem A
; 123(26): 5600-5612, 2019 Jul 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31181157
6.
Changes in active site histidine hydrogen bonding trigger cryptochrome activation.
Proc Natl Acad Sci U S A
; 113(36): 10073-8, 2016 09 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-27551082
7.
Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes.
J Am Chem Soc
; 140(44): 15099-15113, 2018 11 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-30362731
8.
Half-Sandwich Ruthenium Carbene Complexes Link trans-Hydrogenation and gem-Hydrogenation of Internal Alkynes.
J Am Chem Soc
; 140(8): 3156-3169, 2018 02 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29429344
9.
Molecular dynamics study of taxadiene synthase catalysis.
J Comput Chem
; 39(19): 1215-1225, 2018 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-29450907
10.
Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein.
Phys Chem Chem Phys
; 20(16): 11067-11080, 2018 Apr 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-29620123
11.
An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics.
J Chem Phys
; 148(15): 154103, 2018 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-29679961
12.
Analytic gradient and derivative couplings for the spin-flip extended configuration interaction singles method: Theory, implementation, and application to proton transfer.
J Chem Phys
; 148(24): 244108, 2018 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29960378
13.
A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes.
Molecules
; 23(10)2018 Oct 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-30347691
14.
Glutamine Amide Flip Elicits Long Distance Allosteric Responses in the LOV Protein Vivid.
J Am Chem Soc
; 139(8): 2972-2980, 2017 03 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28145707
15.
α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of Dienes.
J Am Chem Soc
; 139(13): 4948-4953, 2017 04 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28322057
16.
Ruthenium-Catalyzed Alkyne trans-Hydrometalation: Mechanistic Insights and Preparative Implications.
J Am Chem Soc
; 139(6): 2443-2455, 2017 02 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28169542
17.
Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60 : Cooperative Fluorescence.
Chemistry
; 23(50): 12353-12362, 2017 Sep 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-28574611
18.
Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition.
J Org Chem
; 82(24): 13563-13571, 2017 12 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-29131960
19.
Solvent water interactions within the active site of the membrane type I matrix metalloproteinase.
Phys Chem Chem Phys
; 19(45): 30316-30331, 2017 Nov 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-28951896
20.
Excited-State Decay Paths in Tetraphenylethene Derivatives.
J Phys Chem A
; 121(13): 2572-2579, 2017 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-28318255