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Surl-Hee (Shirley) Ahn

Assistant Professor

University of California, Davis

United States

Research Interests

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About

Dr. Surl-Hee (Shirley) Ahn is an Assistant Professor at the University of California, Davis, USA. Her research areas include molecular simulations, enzymatic mechanisms, and the design of immunogens, with recent publications focusing on topics such as oxidase activity in flavoenzymes and stability of gold nanoclusters. Additionally, she explores novel scaffolds for tuberculosis treatment and the dynamics of β-adrenergic receptors.

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Collaborators (15)

Davide Donadio

Professor

University of California, Davis

UNITED STATES

Surl-Hee (Shirley) Ahn

Research Interests

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Articles (24)

Hybrid Gaussian Accelerated Molecular Dynamics and the Weighted Ensemble Methods for Biomolecular Simulations

Accelerating Free Energy Exploration Using Parallelizable Gaussian Accelerated Molecular Dynamics (ParGaMD)

D614G reshapes allosteric networks and opening mechanisms of SARS-CoV-2 spikes

Ancestral evolution of oxidase activity in a class of (S)-nicotine and (S)-6-hydroxynicotine-degrading flavoenzymes

Regulatory Interactions between APOBEC3B N- and C-Terminal Domains

Molecular simulations reveal intricate coupling between agonist-bound β-adrenergic receptors and G protein

Ligand Dissociation Pathways from Membrane Receptors Revealed by Weighted Ensemble Simulations

Stability and Dynamics of Zeolite-Confined Gold Nanoclusters

Targeting Tuberculosis: Novel Scaffolds for Inhibiting Cytochrome bd Oxidase

Elucidating molecular mechanisms of protoxin-II state-specific binding to the human NaV1.7 channel

Simulation-driven design of stabilized SARS-CoV-2 spike S2 immunogens.

Optimization of the resampling method in the weighted ensemble simulation toolkit with parallelization and analysis (WESTPA)

Harnessing molecular simulations to design stabilized SARS-CoV-2 S2 antigens

DeepWEST: Deep Learning of Kinetic Models with the Weighted Ensemble Simulation Toolkit for Enhanced Sampling

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol

Elucidating Molecular Mechanisms of Protoxin-2 State-specific Binding to the Human NaV1.7 Channel

Investigating Intrinsically Disordered Proteins With Brownian Dynamics

SARS-CoV-2 Glycosylated Spike Activation Mechanism - Simulations of the Full Unbiased Pathway

A glycan gate controls opening of the SARS-CoV-2 spike protein

AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics

Characterizing protein kinase A (PKA) subunits as macromolecular regulators of PKA RIα liquid-liquid phase separation

Data for molecular dynamics simulations of Escherichia coli cytochrome bd oxidase with the Amber force field

Gaussian-Accelerated Molecular Dynamics with the Weighted Ensemble Method: A Hybrid Method Improves Thermodynamic and Kinetic Sampling

Ranking of Ligand Binding Kinetics using a Weighted Ensemble Approach and Comparison with Milestoning

Collaborators (15)

Davide Donadio

Roland Faller

Rommie Elizabeth Amaro

Frederick Stull

Lorenzo Casalino

Bárbara de la Peña Avalos

J. Andrew McCammon

Jason Zhang

Terra Sztain

John E. Stone

Hideki Aihara

Igor Vorobyov

Ambarish R Kulkarni

Khoa Ngo

Ana Sofia Fernandes Oliveira

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