Detalhe da pesquisa
1.
Resurrected Ancestors Reveal Origins of Metamorphism in XCL1.
Trends Biochem Sci
; 46(6): 433-434, 2021 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-33752957
2.
The impact of conformational sampling on first-principles calculations of vicinal COCH J-couplings in carbohydrates.
Glycobiology
; 33(1): 38-46, 2023 01 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36322134
3.
Copper(II) Affects the Biochemical Behavior of Proinsulin C-peptide by Forming Ternary Complexes with Serum Albumin.
J Am Chem Soc
; 145(30): 16726-16738, 2023 08 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37486968
4.
Quantum Chemistry Calculations for Metabolomics.
Chem Rev
; 121(10): 5633-5670, 2021 05 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-33979149
5.
Accumulation and Pulse Electron Paramagnetic Resonance Spectroscopic Investigation of the 4-Oxidobenzyl Radical Generated in the Radical S-Adenosyl-l-methionine Enzyme HydG.
Biochemistry
; 61(2): 107-116, 2022 01 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34989236
6.
O-Acetyl Migration within the Sialic Acid Side Chain: A Mechanistic Study Using the Ab Initio Nanoreactor.
Biochemistry
; 61(18): 2007-2013, 2022 09 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-36054099
7.
Source of Rate Acceleration for Carbocation Cyclization in Biomimetic Supramolecular Cages.
J Am Chem Soc
; 144(25): 11413-11424, 2022 06 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-35699585
8.
Exploration and validation of force field design protocols through QM-to-MM mapping.
Phys Chem Chem Phys
; 24(28): 17014-17027, 2022 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35792069
9.
Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides.
J Phys Chem A
; 126(42): 7566-7577, 2022 Oct 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36251007
10.
Multireference configuration interaction study of the predissociation of C2 via its F1Πu state.
J Chem Phys
; 157(2): 024302, 2022 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35840384
11.
SARS-CoV-2 and MERS-CoV Spike Protein Binding Studies Support Stable Mimic of Bound 9-O-Acetylated Sialic Acids.
Molecules
; 27(16)2022 Aug 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-36014560
12.
Quantum Chemical Study of a Radical Relay Mechanism for the HydG-Catalyzed Synthesis of a Fe(II)(CO)2(CN)cysteine Precursor to the H-Cluster of [FeFe] Hydrogenase.
Biochemistry
; 60(40): 3016-3026, 2021 10 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34569243
13.
Identification and characterization of metamorphic proteins: Current and future perspectives.
Biopolymers
; 112(10): e23473, 2021 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-34528703
14.
The automated optimisation of a coarse-grained force field using free energy data.
Phys Chem Chem Phys
; 23(43): 24842-24851, 2021 Nov 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34723311
15.
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
J Chem Phys
; 155(20): 204801, 2021 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34852489
16.
Sequence-Based Prediction of Metamorphic Behavior in Proteins.
Biophys J
; 119(7): 1380-1390, 2020 10 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32937108
17.
Linkage between Proximal and Distal Movements of P450cam Induced by Putidaredoxin.
Biochemistry
; 59(21): 2012-2021, 2020 06 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-32369344
18.
A combined NMR, MD and DFT conformational analysis of 9-O-acetyl sialic acid-containing GM3 ganglioside glycan and its 9-N-acetyl mimic.
Glycobiology
; 30(10): 787-801, 2020 09 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32350512
19.
Driving torsion scans with wavefront propagation.
J Chem Phys
; 152(24): 244116, 2020 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32610969
20.
An Intermediate Conformational State of Cytochrome P450cam-CN in Complex with Putidaredoxin.
Biochemistry
; 58(18): 2353-2361, 2019 05 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-30994334