Lily Wang on Muck Rack

Lily Wang

As seen in: Medium, AIChE Journal, Color Research & Application, Nature, Wiley Online Library, Canadian Broadcasting Corporation (CBC), Frontiers, MDPI, Taylor & Francis Online, ACS Publications and
#Radiology #neurorad #pedrad U of Cincinnati. Associate Editor for Radiology journal. Neuroradiology fellowship program director. My tweets are my own.
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Articles

Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model Click to copy article link Article link copied!

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By Lily Wang, Irfan Alibay, Pavan Behara
| dx.doi.org
1. Introduction Click to copy section linkSection link copied! Molecular dynamics (MD) simulations have become essential tools in computational chemistry and biophysics research. (1) MD simulations have been used to investigate a variety of biological systems and phenomena, including conformational transitions, (2−4) protein folding, (5−7) membrane processes, (8−10) and protein–ligand binding.
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A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules

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By Charlie Adams, Joshua Horton, Lily Wang, Simon Boothroyd
1. Introduction Click to copy section linkSection link copied! Atom-centered point charges are central constructs in computational chemistry. They are used in both fixed-charge (1−3) and polarizable (4) molecular mechanics force fields to describe the electrostatic interactions within and between molecules. Electrostatic potentials are further used in cheminformatics and drug design to measure similarity or complementarity between molecules and targets.
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Csp, Csp2, and Csp3 Hydrocarbyl Group Migration from Pd(II) to P(III): Accessing Metallophosphoranes via Nonspectator Ligand Reactivity

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By Lily Wang, Akira Tanushi, Peter Müller , Alexander Radosevich
| Wiley Online Library
Phosphorus(III) ligands are foundational in coordination chemistry and homogeneous catalysis, modulating the steric and electronic properties of metal complexes.[1-3] Although conventionally cast as spectators with limited direct involvement in bond-forming or -breaking events (Figure 1a),[4] a substantial—albeit underappreciated—body of literature implies a more active role of σ3─P ligands in late transition metal-mediated processes.
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