How a Supercomputer May Have Finally Unlocked a Way to Beat HIV - Gizmodo

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How a Supercomputer May Have Finally Unlocked a Way to Beat HIV - Gizmodo

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NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

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06-01-2013, 12:38 AM

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How a Supercomputer May Have Finally Unlocked a Way to Beat HIV - Gizmodo

U.S. News & World Report

How a Supercomputer May Have Finally Unlocked a Way to Beat HIV
Gizmodo
Capsids comprise 2,000 copies of the viral protein, p24, arranged in a lattice structure (a rough insight gleaned only from years of cryo-electron microscopy, nuclear magnetic resonance spectroscopy, cryo-EM tomography, and X-ray crystallography work).
GPU accelerators power HIV breakthroughE&T magazine
HIV Shell Structure Cracked With Help Of SupercomputerMedical News Today
Wit, grit, and a supercomputer yield chemical structure of HIV capsidR & D Magazine
CNET (blog)
all 56 news articles »

How a Supercomputer May Have Finally Unlocked a Way to Beat HIV - Gizmodo
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