Browsing Faculty of Arts and Sciences by Keyword "Computational chemistry"
Now showing items 1-9 of 9
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Accelerating Discovery in Virtual Chemical Libraries
(2023-05-15)High-throughput virtual screening (HTVS) is an essential workflow in molecular discovery programs that aids researchers in prioritizing compounds for experimental testing within large libraries of molecules. The application ... -
Accelerating drug discovery with quantum chemistry, machine learning, and molecular dynamics
(2023-11-21)Drug discovery is a long and expensive process. Bringing a new drug to market takes an average of 12 years and costs $2.9 billion (USD, 2013). Most new candidates fail during pre-clinical development, and 90% of the remaining ... -
Computational and Experimental Studies in Selective Organocatalysis
(2023-07-25)Chemical synthesis has transformed the ability of scientists and engineers to interact with the molecular world. Yet despite almost two centuries of considerable effort, small-molecule synthesis remains a challenging task. ... -
Dynamics of surfaces and interfaces: From first-principles modeling to machine-learning molecular dynamics
(2022-05-10)Chemical production accounts for a substantial fraction of global energy use, and the majority of industrial processes rely heavily on precious metal heterogeneous catalysts. Fundamental knowledge of the surface structure ... -
Large-scale atomistic simulation at near-quantum accuracy with equivariant machine learning
(2023-11-21)Since the first digital computers were built, scientists have programmed them to make concrete predictions about real-world systems by numerically solving the relevant physical laws that govern the behavior of those systems. ... -
Leveraging diverse data modalities to study kinase inhibitor polypharmacology
(2021-11-16)Kinases constitute a popular class of drug targets and to date over 60 kinase inhibitors have been approved for clinical use by the U.S. Food and Drug Administration (FDA). Despite the clinical efficacy of these inhibitors, ... -
Photoionization Detection of Volatile Organic Compounds
(2023-01-12)Volatile organic compounds (VOCs) largely control the reactivity of the atmosphere, influencing ozone and particle formation and thus having a substantial impact on climate and air quality. The diverse nature of VOCs as a ... -
Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions
(Nature Publishing Group, 2014)Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based ... -
Simulation studies connecting protein structure to cellular fitness
(2021-11-16)Mutations in protein sequences affect the 3D structures of proteins, with consequences for the fitness of the organism. The fitness effects of mutations in turn determine how a protein may evolve. We report studies that ...