Anthracycline DNA Interactions (doi:10.7910/DVN/91V95Z)

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Part 2: Study Description
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Document Description

Citation

Title:

Anthracycline DNA Interactions

Identification Number:

doi:10.7910/DVN/91V95Z

Distributor:

Harvard Dataverse

Date of Distribution:

2015-06-12

Version:

6

Bibliographic Citation:

Miller, Jonathan, 2015, "Anthracycline DNA Interactions", https://doi.org/10.7910/DVN/91V95Z, Harvard Dataverse, V6

Study Description

Citation

Title:

Anthracycline DNA Interactions

Identification Number:

doi:10.7910/DVN/91V95Z

Authoring Entity:

Miller, Jonathan

Distributor:

Harvard Dataverse

Access Authority:

Miller, Jonathan

Depositor:

Miller, Jonathan

Date of Deposit:

2015-06-12

Holdings Information:

https://doi.org/10.7910/DVN/91V95Z

Study Scope

Keywords:

Chemistry

Abstract:

A brief description of the clinical effectiveness and some biochemistry of anthracyclines and other small molecules in the treatment of various cancers. Various 3D geometries and associated computational chemistry data provided for Doxorubicin and Idarubicin.

Methodology and Processing

Sources Statement

Data Access

Notes:

<a href="http://creativecommons.org/publicdomain/zero/1.0">CC0 1.0</a>

Other Study Description Materials

Other Study-Related Materials

Label:

Anthracycline DNA Interactions.docx

Notes:

application/vnd.ms-word.document.12

Other Study-Related Materials

Label:

Anthracycline DNA Interactions.pdf

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application/pdf

Other Study-Related Materials

Label:

crizotinib.png

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image/png

Other Study-Related Materials

Label:

DOX.31

Text:

Doxorubicin DFT B3LYP 6-31G(d,p) single-point energy NBO output data. Avogadro MMFF94 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

DOX.37

Text:

Doxorubicin DFT B3LYP 6-31G(d,p) single-point energy NBO output data (NBO). Avogadro MMFF94 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

application/octet-stream

Other Study-Related Materials

Label:

DOX.40

Text:

Doxorubicin DFT B3LYP 6-31G(d,p) single-point energy NBO output data (MO). Avogadro MMFF94 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

application/octet-stream

Other Study-Related Materials

Label:

DOX.46

Text:

Doxorubicin DFT B3LYP 6-31G(d,p) single-point energy NBO output data. Avogadro MMFF94 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

DOX2__MMFF94.jpg

Text:

Doxorubicin after molecular mechanics (MMFF94) geometry optimisation

Notes:

image/jpeg

Other Study-Related Materials

Label:

Doxorubicin_DFT_energy.txt

Text:

Doxorubicin DFT B3LYP 6-31G(d,p) single-point energy output data. Avogadro MMFF94 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

text/plain

Other Study-Related Materials

Label:

DOXORUBICIN_PM6.pdb

Text:

Doxorubicin PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

application/vnd.palm

Other Study-Related Materials

Label:

DOXORUBICIN_PM6_FREQ.txt

Text:

Doxorubicin PM6 geometry-optimized frequency analysis data. CC BY-4.0 (attribution required).

Notes:

text/plain

Other Study-Related Materials

Label:

DOX_DNA.jpg

Text:

Doxorubicin-DNA (d(CGATCG) ) fragment intercalation (CC BY-4.0 attribution required). Based on RCSB PDB 1D12 (doi:10.2210/pdb1D12/pdb).

Notes:

image/jpeg

Other Study-Related Materials

Label:

DOX_MM.jpg

Text:

Doxorubicin after molecular mechanics (MMFF94) geometry optimisation.

Notes:

image/jpeg

Other Study-Related Materials

Label:

DOX_MMFF94.jpg

Text:

Doxorubicin after molecular mechanics (MMFF94) geometry optimisation.

Notes:

image/jpeg

Other Study-Related Materials

Label:

DOX_MMFF94.pdb

Text:

Doxorubicin after molecular mechanics (MMFF94) geometry optimisation by Avogadro 1.1.1.

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

Dox_NBO.jpg

Text:

Doxorubicin DFT B3LYP 6-31G(d,p) single-point energy nitrogen atom lone pair NBO. Avogadro MMFF94 geometry-optimized structure. Jmol visualization. CC BY-4.0 (attribution required).

Notes:

image/jpeg

Other Study-Related Materials

Label:

DOX_PM6_CATION_FREQ.txt

Text:

Doxorubicin cation PM6 geometry-optimized structure frequency analysis output data. CC BY-4.0 (attribution required).

Notes:

text/plain

Other Study-Related Materials

Label:

DOX_PM6_CATION_SOLVATION.txt

Text:

Doxorubicin cation PM6 geometry-optimized structure frequency analysis output data (water solvation model). CC BY-4.0 (attribution required).

Notes:

text/plain

Other Study-Related Materials

Label:

DOX_PM6_DFT.31

Text:

Doxorubicin DFT B3LYP 6-31G(d,p) single-point energy NBO output data. PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

DOX_PM6_DFT.37

Text:

Doxorubicin DFT B3LYP 6-31G(d,p) single-point energy NBO output data (NBO). PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

application/octet-stream

Other Study-Related Materials

Label:

DOX_PM6_DFT.40

Text:

Doxorubicin DFT B3LYP 6-31G(d,p) single-point energy NBO output data (MO). PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

application/octet-stream

Other Study-Related Materials

Label:

DOX_PM6_DFT.46

Text:

Doxorubicin DFT B3LYP 6-31G(d,p) single-point energy NBO output data. PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

DOX_PM6_DFT.txt

Text:

Doxorubicin DFT B3LYP 6-31G(d,p) single-point energy output data. PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

text/plain

Other Study-Related Materials

Label:

DOX_PM6_DFT_NBO.jpg

Text:

Doxorubicin DFT B3LYP 6-31G(d,p) nitrogen atom lone pair NBO. PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

image/jpeg

Other Study-Related Materials

Label:

Idarubicin Ab initio.txt

Text:

Idarubicin RHF 6-31G(d) single-point energy data. Avogadro MMFF94 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

text/plain

Other Study-Related Materials

Label:

Idarubicin_PM6.jpg

Text:

Idarubicin PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

image/jpeg

Other Study-Related Materials

Label:

Idarubicin_PM6.pdb

Text:

Idarubicin PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

application/vnd.palm

Other Study-Related Materials

Label:

Idarubicin_PM6_DFT.txt

Text:

Idarubicin DFT B3LYP 6-31G(d,p) single-point energy data. PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

text/plain

Other Study-Related Materials

Label:

IDA_PM6_DFT.31

Text:

Idarubicin DFT B3LYP 6-31G(d,p) single-point energy NBO data. PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

IDA_PM6_DFT.37

Text:

Idarubicin DFT B3LYP 6-31G(d,p) single-point energy NBO data (NBO). PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

application/octet-stream

Other Study-Related Materials

Label:

IDA_PM6_DFT.40

Text:

Idarubicin DFT B3LYP 6-31G(d,p) single-point energy NBO data (MO). PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

application/octet-stream

Other Study-Related Materials

Label:

IDA_PM6_DFT.46

Text:

Idarubicin DFT B3LYP 6-31G(d,p) single-point energy NBO data. PM6 geometry-optimized structure. CC BY-4.0 (attribution required).

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

IDA_PM6_FREQ.txt

Text:

Idarubicin PM6 geometry-optimized frequency analysis data. CC BY-4.0 (attribution required).

Notes:

text/plain

Other Study-Related Materials

Label:

Notes.txt

Notes:

text/plain