Detalhe da pesquisa
1.
Making the Case for Quantum Mechanics in Predictive ToxicologyâNearly 100 Years Too Late?
Chem Res Toxicol
; 36(9): 1444-1450, 2023 09 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-37676849
2.
Quantum-Mechanical Approach to Predicting the Carcinogenic Potency of N-Nitroso Impurities in Pharmaceuticals.
Chem Res Toxicol
; 36(2): 291-304, 2023 02 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-36745540
3.
Computer-Aided Discovery and Redesign for Respiratory Sensitization: A Tiered Mechanistic Model to Deliver Robust Performance Across a Diverse Chemical Space.
Chem Res Toxicol
; 35(11): 2097-2106, 2022 11 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36190799
4.
An Evaluation of the Occupational Health Hazards of Peptide Couplers.
Chem Res Toxicol
; 35(6): 1011-1022, 2022 06 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-35532537
5.
Structure-Energetics-Property Relationships Support Computational Design of Photodegradable Pesticides.
Environ Sci Technol
; 55(17): 11713-11722, 2021 09 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34428037
6.
Decarbonylative Olefination of Aldehydes to Alkenes.
J Am Chem Soc
; 142(2): 696-699, 2020 01 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31884790
7.
Going All In: A Strategic Investment in In Silico Toxicology.
Chem Res Toxicol
; 33(4): 880-888, 2020 04 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-32166946
8.
CRISPR-Generated Nrf2a Loss- and Gain-of-Function Mutants Facilitate Mechanistic Analysis of Chemical Oxidative Stress-Mediated Toxicity in Zebrafish.
Chem Res Toxicol
; 33(2): 426-435, 2020 02 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31858786
9.
Toward Less Hazardous Industrial Compounds: Coupling Quantum Mechanical Computations, Biomarker Responses, and Behavioral Profiles To Identify Bioactivity of SN2 Electrophiles in Alternative Vertebrate Models.
Chem Res Toxicol
; 33(2): 367-380, 2020 02 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31789507
10.
Quantifying Uncertainty in Ecotoxicological Risk Assessment: MUST, a Modular Uncertainty Scoring Tool.
Environ Sci Technol
; 54(19): 12262-12270, 2020 10 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32845620
11.
Kinetics of Glutathione Depletion and Antioxidant Gene Expression as Indicators of Chemical Modes of Action Assessed in Vitro in Mouse Hepatocytes with Enhanced Glutathione Synthesis.
Chem Res Toxicol
; 32(3): 421-436, 2019 03 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-30547568
12.
Identifying and designing chemicals with minimal acute aquatic toxicity.
Proc Natl Acad Sci U S A
; 112(20): 6289-94, 2015 May 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-24639521
13.
Toward the Design of Less Hazardous Chemicals: Exploring Comparative Oxidative Stress in Two Common Animal Models.
Chem Res Toxicol
; 30(4): 893-904, 2017 04 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-27750016
14.
CADRE-SS, an in Silico Tool for Predicting Skin Sensitization Potential Based on Modeling of Molecular Interactions.
Chem Res Toxicol
; 29(1): 58-64, 2016 Jan 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-26650775
15.
Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.
J Comput Chem
; 36(27): 2064-74, 2015 Oct 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26311531
16.
A free energy approach to the prediction of olefin and epoxide mutagenicity and carcinogenicity.
Chem Res Toxicol
; 25(12): 2780-7, 2012 Dec 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-23106682
17.
O data, where art thou? Revolutionizing data sharing to advance our sustainability goals through smart chemical innovation.
iScience
; 25(11): 105256, 2022 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-36281453
18.
Structure-to-process design framework for developing safer pesticides.
Sci Adv
; 8(13): eabn2058, 2022 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-35353571
19.
Toward a Universal Acute Fish Threshold of Toxicological Concern.
Environ Toxicol Chem
; 40(6): 1740-1749, 2021 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-33492718
20.
Thorpe-Ingold acceleration of oxirane formation is mostly a solvent effect.
J Am Chem Soc
; 132(25): 8766-73, 2010 Jun 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-20524660