Detalhe da pesquisa
1.
A Brief Recent History of Women in Computational Chemistry at Vertex Pharmaceuticals.
J Chem Inf Model
; 59(5): 1693-1696, 2019 05 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30620568
2.
An Efficient Computational Assay for ß-Lactam Antibiotic Breakdown by Class A ß-Lactamases.
J Chem Inf Model
; 59(8): 3365-3369, 2019 08 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-31361944
3.
Using the fragment molecular orbital method to investigate agonist-orexin-2 receptor interactions.
Biochem Soc Trans
; 44(2): 574-81, 2016 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27068972
4.
The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions.
J Chem Inf Model
; 56(1): 159-72, 2016 Jan 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-26642258
5.
The basis for carbapenem hydrolysis by class A ß-lactamases: a combined investigation using crystallography and simulations.
J Am Chem Soc
; 134(44): 18275-85, 2012 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-23030300
6.
QM/MM Simulations Reveal the Determinants of Carbapenemase Activity in Class A ß-Lactamases.
ACS Infect Dis
; 8(8): 1521-1532, 2022 08 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35877936
7.
Ligand- and Structure-Based Drug Design and Optimization using KNIME.
Curr Med Chem
; 27(38): 6458-6479, 2020.
Artigo
em Inglês
| MEDLINE | ID: mdl-30963962
8.
Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.
Methods Mol Biol
; 1705: 179-195, 2018.
Artigo
em Inglês
| MEDLINE | ID: mdl-29188563
9.
Fragment Molecular Orbital Method Applied to Lead Optimization of Novel Interleukin-2 Inducible T-Cell Kinase (ITK) Inhibitors.
J Med Chem
; 59(9): 4352-63, 2016 05 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-26950250
10.
QM/MM simulations as an assay for carbapenemase activity in class A ß-lactamases.
Chem Commun (Camb)
; 50(94): 14736-9, 2014 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25321894
11.
Nonempirical energetic analysis of reactivity and covalent inhibition of fatty acid amide hydrolase.
J Phys Chem B
; 117(22): 6656-66, 2013 Jun 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-23654226
12.
Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase.
J Mol Model
; 17(9): 2375-83, 2011 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-21365225
13.
Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling.
Chem Commun (Camb)
; 47(9): 2517-9, 2011 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-21240393