All-Atom Molecular Dynamics of Virus Capsids as Drug Targets (Q28833669)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27128262%20AND%20SRC:MED&resulttype=core&format=json

3 April 2020

title

All-Atom Molecular Dynamics of Virus Capsids as Drug Targets (English)

1 reference

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molecular dynamics simulation

3 April 2020

main subject

0 references

author

Jodi A Hadden

2

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3 April 2020

Boon Chong Goh

3

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3 April 2020

author name string

Juan R Perilla

1

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3 April 2020

Christopher G Mayne

4

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3 April 2020

Klaus Schulten

5

1 reference

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3 April 2020

language of work or name

English

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publication date

4 May 2016

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Journal of Physical Chemistry Letters

3 April 2020

published in

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3 April 2020

volume

7

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3 April 2020

issue

10

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3 April 2020

page(s)

1836-1844

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Cyclophilin A stabilizes the HIV-1 capsid through a novel non-canonical binding site

3 April 2020

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Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics

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16 March 2017

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X-ray structures of the hexameric building block of the HIV capsid

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Physical Principles in the Construction of Regular Viruses

16 March 2017

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16 March 2017

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7 April 2017

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7 April 2017

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Macromolecular modeling with rosetta

7 April 2017

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Contributions of Charged Residues in Structurally Dynamic Capsid Surface Loops to Rous Sarcoma Virus Assembly

7 April 2017

1 reference

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Molecular Architecture of the Retroviral Capsid

3 June 2018

1 reference

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Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data

3 June 2018

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Defining Hsp70 Subnetworks in Dengue Virus Replication Reveals Key Vulnerability in Flavivirus Infection

3 June 2018

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Dynamic allostery governs cyclophilin A-HIV capsid interplay

3 June 2018

1 reference

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Constant-pH Hybrid Nonequilibrium Molecular Dynamics-Monte Carlo Simulation Method

3 June 2018

1 reference

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Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics

3 June 2018

1 reference

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HIV-1 assembly, release and maturation.

3 June 2018

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Atomic Modeling of an Immature Retroviral Lattice Using Molecular Dynamics and Mutagenesis

3 June 2018

1 reference

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HIV-1 Resistance to the Capsid-Targeting Inhibitor PF74 Results in Altered Dependence on Host Factors Required for Virus Nuclear Entry.

3 June 2018

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STRUCTURAL VIROLOGY. X-ray crystal structures of native HIV-1 capsid protein reveal conformational variability.

3 June 2018

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3 June 2018

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Residue-level resolution of alphavirus envelope protein interactions in pH-dependent fusion

3 June 2018

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The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning.

3 June 2018

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Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field

3 June 2018

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Two pathways mediate interdomain allosteric regulation in pin1

3 June 2018

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Structural basis of HIV-1 capsid recognition by PF74 and CPSF6.

3 June 2018

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Host cofactors and pharmacologic ligands share an essential interface in HIV-1 capsid that is lost upon disassembly.

3 June 2018

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pH-REMD simulations indicate that the catalytic aspartates of HIV-1 protease exist primarily in a monoprotonated state

3 June 2018

1 reference

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Compensatory substitutions in the HIV-1 capsid reduce the fitness cost associated with resistance to a capsid-targeting small-molecule inhibitor

3 June 2018

1 reference

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Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation

3 June 2018

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All-atom polarizable force field for DNA based on the classical Drude oscillator model

3 June 2018

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Computational approaches to mapping allosteric pathways.

3 June 2018

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Capsid proteins of enveloped viruses as antiviral drug targets.

3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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Cyclophilin A: a key player for human disease

3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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Characterization of poliovirus variants selected for resistance to the antiviral compound V-073.

3 June 2018

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3 June 2018

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The future of molecular dynamics simulations in drug discovery

3 June 2018

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3 June 2018

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Molecular dynamics simulations and drug discovery

3 June 2018

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Virus assembly, allostery and antivirals

3 June 2018

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3 June 2018

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Hepatitis B virus and Homo sapiens proteome-wide analysis: A profusion of viral peptide overlaps in neuron-specific human proteins

3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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3 June 2018

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A heteroaryldihydropyrimidine activates and can misdirect hepatitis B virus capsid assembly

3 June 2018

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Constant pH Molecular Dynamics Reveals pH-Modulated Binding of Two Small-Molecule BACE1 Inhibitors.

3 June 2018

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Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values.

26 November 2018

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Molecular Dynamics Simulations of Nucleic Acids. From Tetranucleotides to the Ribosome

26 November 2018

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Small-molecule effectors of hepatitis B virus capsid assembly give insight into virus life cycle

26 November 2018

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10.1021/ACS.JPCLETT.6B00517

26 November 2018

Identifiers

DOI

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27128262%20AND%20SRC:MED&resulttype=core&format=json

3 April 2020

1 reference

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27128262%20AND%20SRC:MED&resulttype=core&format=json

3 April 2020

PubMed publication ID

27128262

2 references