Jakub Kostal

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Assistant Professor

George Washington University

United States

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About

Jakub Kostal is an Assistant Professor at George Washington University, USA. His research focuses on quantum mechanics in toxicology, chemical safety design, and predictive modeling of carcinogenicity. Recent publications include innovative studies on N-nitroso compounds, respiratory sensitization, and agrochemical safety. His work emphasizes integrating advanced computational techniques with experimental evidence to enhance public health and environmental safety.

Recent Grants

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SBIR Phase I: Quantum Mechanical Predictive Tools for Identification and Redesign of Skin Sensitizing Chemicals

Open Date: 2013-01-01

Close Date: 2013-12-31

Articles (16)

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2025

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2020

Collaborators (1)

Dr. Jessica Dieckhoff

Head of Genetic Toxicology

Merck KGaA

GERMANY

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Jakub Kostal

Research Interests

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About

Recent Grants

Articles (16)

Deriving safe limits for N-nitroso-bisoprolol by error-corrected next-generation sequencing (ecNGS) and benchmark dose (BMD) analysis, integrated with QM modeling and CYP-docking analysis

The Challenge and Opportunity to Rationally Design Safer Commercial Chemicals

Tale of Three N-Nitrosamines and the Variables Needed to Assess Their Carcinogenicity In Silico Incorporated into a Single Workflow

Quantum-Mechanics Calculations Elucidate Skin-Sensitizing Pharmaceutical Compounds

Capturing Differential Quality of Experimental Evidence in a Predictive Quantum-Mechanical Model for Respiratory Sensitization

Making the Case for Quantum Mechanics in Predictive Toxicology─Nearly 100 Years Too Late?

Quantum-Mechanical Approach to Predicting the Carcinogenic Potency of N-Nitroso Impurities in Pharmaceuticals

Molecular simulations inform biomass dissolution in ionic liquids in pursuit of benign solvent-system design

Pesticide Indirect Photodegradation Database: A Data-Sharing Platform for Screening Existing and Discovering New Agrochemicals

Computer-Aided Discovery and Redesign for Respiratory Sensitization: A Tiered Mechanistic Model to Deliver Robust Performance Across a Diverse Chemical Space

O Data, Where Art Thou? Revolutionizing data sharing to advance our sustainability goals through smart chemical innovation

Structure-to-process design framework for developing safer pesticides

Structure–Energetics–Property Relationships Support Computational Design of Photodegradable Pesticides

Fully Recyclable Polycarbonates from Simple, Bio-Derived Building Blocks

Quantifying Uncertainty in Ecotoxicological Risk Assessment: MUST, a Modular Uncertainty Scoring Tool

Going All In: A Strategic Investment in In Silico Toxicology

Collaborators (1)

Dr. Jessica Dieckhoff

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