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The SARS-CoV-2 nucleocapsid protein is dynamic, disordered, and phase separates with RNA

Nature communications, 2021-03, Vol.12 (1), p.1936-1936, Article 1936

2021

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SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome

Nature chemistry, 2021-07, Vol.13 (7), p.651-659

2021

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Deep learning the structural determinants of protein biochemical properties by comparing structural ensembles with DiffNets

Nature communications, 2021-05, Vol.12 (1), p.3023-3023, Article 3023

2021

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Molecular Structure of RADA16‑I Designer Self-Assembling Peptide Nanofibers

ACS nano, 2013-09, Vol.7 (9), p.7562-7572

2013

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A cryptic pocket in Ebola VP35 allosterically controls RNA binding

Nature communications, 2022-04, Vol.13 (1), p.2269-10, Article 2269

2022

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Spatial and temporal alterations in protein structure by EGF regulate cryptic cysteine oxidation

Science signaling, 2020-01, Vol.13 (615)

2020

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Designing small molecules to target cryptic pockets yields both positive and negative allosteric modulators

PloS one, 2017-06, Vol.12 (6), p.e0178678

2017

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Conformational distributions of isolated myosin motor domains encode their mechanochemical properties

eLife, 2020-05, Vol.9

2020

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The Cap-Snatching SFTSV Endonuclease Domain Is an Antiviral Target

Cell reports (Cambridge), 2020-01, Vol.30 (1), p.153-163.e5

2020

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Solid-State NMR Evidence for β-Hairpin Structure within MAX8 Designer Peptide Nanofibers

Biophysical journal, 2013-07, Vol.105 (1), p.222-230

2013

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FAST Conformational Searches by Balancing Exploration/Exploitation Trade-Offs

Journal of chemical theory and computation, 2015-12, Vol.11 (12), p.5747-5757

2015

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Prediction of New Stabilizing Mutations Based on Mechanistic Insights from Markov State Models

ACS central science, 2017-12, Vol.3 (12), p.1311-1321

2017

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SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential

Biophysical journal, 2021-07, Vol.120 (14), p.2880-2889

2021

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Choice of Adaptive Sampling Strategy Impacts State Discovery, Transition Probabilities, and the Apparent Mechanism of Conformational Changes

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.5459-5475

2018

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Structural basis for adhesin secretion by the outer-membrane usher in type 1 pili

Proceedings of the National Academy of Sciences - PNAS, 2024-10, Vol.121 (40), p.e2410594121

2024

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Cooperative Changes in Solvent Exposure Identify Cryptic Pockets, Switches, and Allosteric Coupling

Biophysical journal, 2019-03, Vol.116 (5), p.818-830

2019

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Apolipoprotein E4 has extensive conformational heterogeneity in lipid-free and lipid-bound forms

Proceedings of the National Academy of Sciences - PNAS, 2023-02, Vol.120 (7), p.e2215371120-e2215371120

2023

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Antiparallel β-Sheet Structure within the C-Terminal Region of 42-Residue Alzheimer's Amyloid-β Peptides When They Form 150-kDa Oligomers

Journal of molecular biology, 2015-07, Vol.427 (13), p.2319-2328

2015

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Conformational ensembles in Klebsiella pneumoniae FimH impact uropathogenesis

Proceedings of the National Academy of Sciences - PNAS, 2024-09, Vol.121 (39), p.e2409655121

2024

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Structure-function correlates of fibrinogen binding by Acinetobacter adhesins critical in catheter-associated urinary tract infections

Proceedings of the National Academy of Sciences - PNAS, 2023-01, Vol.120 (4), p.e2212694120-e2212694120

2023

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Vertebrate-class-specific binding modes of the alphavirus receptor MXRA8

Cell, 2023-10, Vol.186 (22), p.4818-4833.e25

2023

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Computing and optimizing over all fixed-points of discrete systems on large networks

Journal of the Royal Society interface, 2020-09, Vol.17 (170), p.20200126

2020

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Single-molecule spectroscopy of Apolipoprotein E reveals a complex conformational ensemble

Biophysical journal, 2023-02, Vol.122 (3), p.329a-329a

2023

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Naturally Occurring Genetic Variants in the Oxytocin Receptor Alter Receptor Signaling Profiles

ACS pharmacology & translational science, 2021-10, Vol.4 (5), p.1543-1555

2021

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SARS-CoV-2 Simulations go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

Biophysical journal, 2021-02, Vol.120 (3), p.299a-299a

2021

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The SARS-CoV-2 nucleocapsid protein is dynamic, disordered, and phase separates with RNA

SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome

Deep learning the structural determinants of protein biochemical properties by comparing structural ensembles with DiffNets

Molecular Structure of RADA16‑I Designer Self-Assembling Peptide Nanofibers

A cryptic pocket in Ebola VP35 allosterically controls RNA binding

Spatial and temporal alterations in protein structure by EGF regulate cryptic cysteine oxidation

Designing small molecules to target cryptic pockets yields both positive and negative allosteric modulators

Conformational distributions of isolated myosin motor domains encode their mechanochemical properties

The Cap-Snatching SFTSV Endonuclease Domain Is an Antiviral Target

Solid-State NMR Evidence for β-Hairpin Structure within MAX8 Designer Peptide Nanofibers

FAST Conformational Searches by Balancing Exploration/Exploitation Trade-Offs

Prediction of New Stabilizing Mutations Based on Mechanistic Insights from Markov State Models

SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential

Choice of Adaptive Sampling Strategy Impacts State Discovery, Transition Probabilities, and the Apparent Mechanism of Conformational Changes

Structural basis for adhesin secretion by the outer-membrane usher in type 1 pili

Cooperative Changes in Solvent Exposure Identify Cryptic Pockets, Switches, and Allosteric Coupling

Apolipoprotein E4 has extensive conformational heterogeneity in lipid-free and lipid-bound forms

Antiparallel β-Sheet Structure within the C-Terminal Region of 42-Residue Alzheimer's Amyloid-β Peptides When They Form 150-kDa Oligomers

Conformational ensembles in Klebsiella pneumoniae FimH impact uropathogenesis

Structure-function correlates of fibrinogen binding by Acinetobacter adhesins critical in catheter-associated urinary tract infections

Vertebrate-class-specific binding modes of the alphavirus receptor MXRA8

Computing and optimizing over all fixed-points of discrete systems on large networks

Single-molecule spectroscopy of Apolipoprotein E reveals a complex conformational ensemble

Naturally Occurring Genetic Variants in the Oxytocin Receptor Alter Receptor Signaling Profiles

SARS-CoV-2 Simulations go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

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