Detalhe da pesquisa
1.
Automated fragmentation quantum mechanical calculation of 13C and 1H chemical shifts in molecular crystals.
J Chem Phys
; 154(6): 064502, 2021 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33588539
2.
Revised M06 density functional for main-group and transition-metal chemistry.
Proc Natl Acad Sci U S A
; 115(41): 10257-10262, 2018 10 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-30237285
3.
Accurate Prediction of Absorption Spectral Shifts of Proteorhodopsin Using a Fragment-Based Quantum Mechanical Method.
Molecules
; 26(15)2021 Jul 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-34361639
4.
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics.
Proc Natl Acad Sci U S A
; 114(32): 8487-8492, 2017 08 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-28739954
5.
Quantitative Prediction of Aggregation-Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra.
Angew Chem Int Ed Engl
; 59(28): 11550-11555, 2020 Jul 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32167638
6.
Exploring Protein Structures by DNP-Enhanced Methyl Solid-State NMR Spectroscopy.
J Am Chem Soc
; 141(50): 19888-19901, 2019 12 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-31756090
7.
Full QM Calculation of RNA Energy Using Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method.
J Phys Chem A
; 121(12): 2503-2514, 2017 Mar 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-28264557
8.
Molecular mechanisms and evolutionary robustness of a color switch in proteorhodopsins.
Sci Adv
; 10(4): eadj0384, 2024 Jan 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-38266078
9.
Fragment Quantum Mechanical Method for Excited States of Proteins: Development and Application to the Green Fluorescent Protein.
J Chem Theory Comput
; 16(8): 5174-5188, 2020 Aug 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-32551640
10.
Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes.
Front Chem
; 6: 150, 2018.
Artigo
em Inglês
| MEDLINE | ID: mdl-29868556