Cargando…

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

Mostrar otras versiones (1)

We develop a generalizable AI-driven workflow that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems. We use this workflow to investigate the mechanisms of infectivity of the SARS-CoV-2 spike protein, the main viral infection machinery. Our workflow en...

Descripción completa

Detalles Bibliográficos
Autores principales:	Casalino, Lorenzo, Dommer, Abigail C, Gaieb, Zied, Barros, Emilia P, Sztain, Terra, Ahn, Surl-Hee, Trifan, Anda, Brace, Alexander, Bogetti, Anthony T, Clyde, Austin, Ma, Heng, Lee, Hyungro, Turilli, Matteo, Khalid, Syma, Chong, Lillian T, Simmerling, Carlos, Hardy, David J, Maia, Julio DC, Phillips, James C, Kurth, Thorsten, Stern, Abraham C, Huang, Lei, McCalpin, John D, Tatineni, Mahidhar, Gibbs, Tom, Stone, John E, Jha, Shantenu, Ramanathan, Arvind, Amaro, Rommie E
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	SAGE Publications 2021
Materias:	Special Issue Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8064023/ http://dx.doi.org/10.1177/10943420211006452

Ejemplares similares

AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics
por: Casalino, Lorenzo, et al.
Publicado: (2020)

SARS-CoV-2 Glycosylated Spike Activation Mechanism - Simulations of the Full Unbiased Pathway
por: Sztain-Pedone, Terra, et al.
Publicado: (2021)

#COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol
por: Dommer, Abigail, et al.
Publicado: (2021)

The flexibility of ACE2 in the context of SARS-CoV-2 infection
por: Barros, Emilia P., et al.
Publicado: (2021)

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol
por: Dommer, Abigail, et al.
Publicado: (2022)

A multiscale coarse-grained model of the SARS-CoV-2 virion
por: Yu, Alvin, et al.
Publicado: (2021)

The flexibility of ACE2 in the context of SARS-CoV-2 infection
por: Barros, E. P., et al.
Publicado: (2020)

A glycan gate controls opening of the SARS-CoV-2 spike protein
por: Sztain, Terra, et al.
Publicado: (2021)

A glycan gate controls opening of the SARS-CoV-2 spike protein
por: Sztain, Terra, et al.
Publicado: (2021)

An Analysis of Proteochemometric and Conformal Prediction Machine Learning Protein-Ligand Binding Affinity Models
por: Parks, Conor, et al.
Publicado: (2020)

Beyond Shielding: The Roles of Glycans in the SARS-CoV-2 Spike Protein
por: Casalino, Lorenzo, et al.
Publicado: (2020)

Beyond Shielding: The Roles of Glycans in SARS-CoV-2 Spike Protein
por: Casalino, Lorenzo, et al.
Publicado: (2020)

Elucidation of cryptic and allosteric pockets within the SARS-CoV-2 protease
por: Sztain, Terra, et al.
Publicado: (2020)

On-Pathway Oligomer of Human Islet Amyloid Polypeptide Induced and Stabilized by Mechanical Rotation During MAS NMR
por: McCalpin, Samuel D., et al.
Publicado: (2023)

Mesoscale All-Atom Influenza Virus Simulations Suggest New Substrate Binding Mechanism
por: Durrant, Jacob D., et al.
Publicado: (2020)

Simulations support the interaction of the SARS-CoV-2 spike protein with nicotinic acetylcholine receptors
por: Oliveira, A. Sofia F., et al.
Publicado: (2020)

A potential interaction between the SARS-CoV-2 spike protein and nicotinic acetylcholine receptors
por: Oliveira, A. Sofia F., et al.
Publicado: (2021)

A new hourly dataset for photovoltaic energy production for the continental USA
por: Hu, Weiming, et al.
Publicado: (2022)

Characterizing COVID-19 Content Posted to TikTok: Public Sentiment and Response During the First Phase of the COVID-19 Pandemic
por: Southwick, Lauren, et al.
Publicado: (2021)

Detection of Side Chain Rearrangements Mediating the Motions of Transmembrane Helices in Molecular Dynamics Simulations of G Protein-Coupled Receptors
por: Gaieb, Zied, et al.
Publicado: (2017)

Probing key interactions between SARS-CoV-2 spike and heparan sulfate
por: Kearns, Fiona L., et al.
Publicado: (2022)

Computational investigation of glycosaminoglycan cofactors in SARS-CoV-2 infection dynamics
por: Rosenfeld, Mia A., et al.
Publicado: (2022)

GlycoGrip: Cell Surface-Inspired Universal Sensor for Betacoronaviruses
por: Kim, Sang Hoon, et al.
Publicado: (2021)

Potential COVID-19 papain-like protease PL(pro) inhibitors: repurposing FDA-approved drugs
por: Kouznetsova, Valentina L., et al.
Publicado: (2020)

Social media language of healthcare super-utilizers
por: Guntuku, Sharath Chandra, et al.
Publicado: (2021)

AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection
por: Clyde, Austin, et al.
Publicado: (2023)

The roles of glycans in the SARS-CoV-2 spike protein
por: Casalino, Lorenzo, et al.
Publicado: (2022)

Disease-related mutations in PI3Kγ disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors
por: Rathinaswamy, Manoj K, et al.
Publicado: (2021)

Electrostatic Interactions between Complement Regulator CD46(SCR1-2) and Adenovirus Ad11/Ad21 Fiber Protein Knob
por: Chen, Carl Z., et al.
Publicado: (2015)

Abstract 2521: AI-enabled multiscale modeling of SARS-CoV-2 replication transcription complex
por: Arvind, Ramanathan, et al.
Publicado: (2023)

High-throughput binding affinity calculations at extreme scales
por: Dakka, Jumana, et al.
Publicado: (2018)

Comparison of commonly used solid tumor targeted gene sequencing panels for estimating tumor mutation burden shows analytical and prognostic concordance within the cancer genome atlas cohort
por: Bevins, Nicholas, et al.
Publicado: (2020)

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers
por: Bhati, Agastya P, et al.
Publicado: (2021)

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers
por: Bhati, Agastya P., et al.
Publicado: (2021)

Developing inhibitors of the SARS-CoV-2 main protease
por: Seitz, Christian, et al.
Publicado: (2022)

Homology‐based hydrogen bond information improves crystallographic structures in the PDB
por: van Beusekom, Bart, et al.
Publicado: (2017)

A Computational Assay that Explores the Hemagglutinin/Neuraminidase Functional Balance Reveals the Neuraminidase Secondary Site as a Novel Anti-Influenza Target
por: Amaro, Rommie E., et al.
Publicado: (2018)

Insights into the behavior of nonanoic acid and its conjugate base at the air/water interface through a combined experimental and theoretical approach
por: Luo, Man, et al.
Publicado: (2020)

Dissecting Distinct Roles of NEDDylation E1 Ligase Heterodimer APPBP1 and UBA3 Reveals Potential Evolution Process for Activation of Ubiquitin-related Pathways
por: Malik-Chaudhry, Harbani Kaur, et al.
Publicado: (2018)

Protein–protein interaction based substrate control in the E. coli octanoic acid transferase, LipB
por: Bartholow, Thomas G., et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_844k0el67k4k8ksefjiph8fm93