Detalhe da pesquisa
1.
The variational quantum eigensolver self-consistent field method within a polarizable embedded framework.
J Chem Phys
; 160(12)2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38533884
2.
The Role of Trp79 in ß-Actin on Histidine Methyltransferase SETD3 Catalysis.
Chembiochem
; 24(21): e202300490, 2023 11 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37581408
3.
Molecular Recognition of Methacryllysine and Crotonyllysine by the AF9 YEATS Domain.
Int J Mol Sci
; 24(8)2023 Apr 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37108167
4.
Mechanism behind Polysorbates' Inhibitory Effect on P-Glycoprotein.
Mol Pharm
; 19(7): 2248-2253, 2022 07 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-35512380
5.
Importance of Ile71 in ß-actin on histidine methyltransferase SETD3 catalysis.
Org Biomol Chem
; 20(8): 1723-1730, 2022 02 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-35142326
6.
Recognition of Dimethylarginine Analogues by Tandem Tudor Domain Protein Spindlin1.
Molecules
; 27(3)2022 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-35164245
7.
Substituted 9-Diethylaminobenzo[a]phenoxazin-5-ones (Nile Red Analogues): Synthesis and Photophysical Properties.
J Org Chem
; 86(2): 1471-1488, 2021 01 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33370098
8.
Computational and photophysical characterization of a Laurdan malononitrile derivative.
Phys Chem Chem Phys
; 23(15): 9139-9146, 2021 Apr 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-33885105
9.
Mechanistic Insight into Lipid Binding to Yeast Niemann Pick Type C2 Protein.
Biochemistry
; 59(45): 4407-4420, 2020 11 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-33141558
10.
One- and two-photon solvatochromism of the fluorescent dye Nile Red and its CF3, F and Br-substituted analogues.
Photochem Photobiol Sci
; 19(10): 1382-1391, 2020 Oct 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32869822
11.
Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity.
J Chem Inf Model
; 60(4): 2268-2281, 2020 04 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-32233488
12.
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.
J Chem Phys
; 152(21): 214115, 2020 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32505165
13.
Molecular design opportunities presented by solvent-exposed regions of target proteins.
Med Res Rev
; 39(6): 2194-2238, 2019 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31002405
14.
Photophysical investigation of two emissive nucleosides exhibiting gigantic stokes shifts.
Photochem Photobiol Sci
; 18(7): 1858-1865, 2019 Jul 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-31231745
15.
Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study.
Phys Chem Chem Phys
; 21(28): 15487-15503, 2019 Jul 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31259332
16.
The Reaction of Oxy Hemoglobin with Nitrite: Mechanism, Antioxidant-Modulated Effect, and Implications for Blood Substitute Evaluation.
Molecules
; 23(2)2018 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-29414908
17.
Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model.
J Comput Chem
; 38(24): 2108-2117, 2017 09 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28643344
18.
An averaged polarizable potential for multiscale modeling in phospholipid membranes.
J Comput Chem
; 38(9): 601-611, 2017 04 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28160294
19.
Very Strong Binding for a Neutral Calix[4]pyrrole Receptor Displaying Positive Allosteric Binding.
J Org Chem
; 82(4): 2123-2128, 2017 02 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-28121143
20.
A quantum-mechanical perspective on linear response theory within polarizable embedding.
J Chem Phys
; 146(23): 234101, 2017 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-28641427