Detalhe da pesquisa
1.
Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models.
Phys Chem Chem Phys
; 25(27): 17952-17965, 2023 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37376995
2.
Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model.
J Comput Aided Mol Des
; 35(7): 803-811, 2021 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34244905
3.
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.
J Comput Aided Mol Des
; 34(4): 443-451, 2020 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-31776809
4.
On the Binding of Congo Red to Amyloid Fibrils.
Angew Chem Int Ed Engl
; 59(21): 8104-8107, 2020 05 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-32073233
5.
Quantum Chemical Studies of Light Harvesting.
Chem Rev
; 117(2): 294-343, 2017 Jan 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-26958698
6.
How abasic sites impact hole transfer dynamics in GC-rich DNA sequences.
Phys Chem Chem Phys
; 20(35): 23123-23131, 2018 Sep 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30168547
7.
Determination of the protonation preferences of bilin pigments in cryptophyte antenna complexes.
Phys Chem Chem Phys
; 20(33): 21404-21416, 2018 Aug 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-30105318
8.
Structural and energetic study of cation-π-cation interactions in proteins.
Phys Chem Chem Phys
; 19(15): 9849-9861, 2017 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-28352893
9.
Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields.
J Comput Chem
; 36(25): 1874-84, 2015 Sep 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-26224547
10.
Limits and potentials of quantum chemical methods in modelling photosynthetic antennae.
Phys Chem Chem Phys
; 17(46): 30783-92, 2015 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25865958
11.
The Fenna-Matthews-Olson protein revisited: a fully polarizable (TD)DFT/MM description.
Chemphyschem
; 15(15): 3194-204, 2014 Oct 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-25080315
12.
The DNA-forming properties of 6-selenoguanine.
Phys Chem Chem Phys
; 16(3): 1101-10, 2014 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-24287926
13.
Molecular basis of the exciton-phonon interactions in the PE545 light-harvesting complex.
Phys Chem Chem Phys
; 16(30): 16302-11, 2014 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24978840
14.
Unraveling the role of thermal fluctuations on the exciton structure of the cryptophyte PC612 and PC645 photosynthetic antenna complexes.
Front Mol Biosci
; 10: 1268278, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37790875
15.
Benchmarking DFT functionals for photophysics of pyranoflavylium cations.
J Mol Graph Model
; 122: 108460, 2023 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37004417
16.
Engineering excitonically coupled dimers in an artificial protein for light harvesting via computational modeling.
Protein Sci
; 32(3): e4579, 2023 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-36715022
17.
Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein.
J Am Chem Soc
; 133(9): 3078-84, 2011 Mar 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-21322565
18.
Quantum mechanical study of the solvent-dependence of electronic energy transfer rates in a Bodipy closely-spaced dyad.
Photochem Photobiol Sci
; 10(10): 1602-9, 2011 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-21776509
19.
The role of the environment in electronic energy transfer: a molecular modeling perspective.
Phys Chem Chem Phys
; 13(24): 11538-50, 2011 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-21597605
20.
Analysis of the effects of N-substituents on some aspects of the aromaticity of imidazoles and pyrazoles.
J Phys Chem A
; 115(30): 8571-7, 2011 Aug 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-21718013