Computational studies with Penicillin G (doi:10.7910/DVN/MX4TQR)

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Part 2: Study Description
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Document Description

Citation

Title:

Computational studies with Penicillin G

Identification Number:

doi:10.7910/DVN/MX4TQR

Distributor:

Harvard Dataverse

Date of Distribution:

2017-07-19

Version:

6

Bibliographic Citation:

Miller, Jonathan, 2017, "Computational studies with Penicillin G", https://doi.org/10.7910/DVN/MX4TQR, Harvard Dataverse, V6

Study Description

Citation

Title:

Computational studies with Penicillin G

Identification Number:

doi:10.7910/DVN/MX4TQR

Authoring Entity:

Miller, Jonathan

Distributor:

Harvard Dataverse

Access Authority:

Miller, Jonathan

Depositor:

Miller, Jonathan

Date of Deposit:

2017-07-19

Holdings Information:

https://doi.org/10.7910/DVN/MX4TQR

Study Scope

Keywords:

Chemistry, Penicillin G, benzylpenicillin, PenG, molecular modelling, semi-empirical, PM7, DFT, B3LYP 6-31G(d), anion, water, solvent, enzyme, inhibition, DD-peptidases, bacteria resistance, antibiotic, biochemistry, NBO, ELF

Abstract:

Some quantum chemical molecular modelling studies with Penicillin G (benzylpenicillin) and its anion.

Methodology and Processing

Sources Statement

Data Access

Notes:

CC-BY 2.0 (attribution required).

Other Study Description Materials

Other Study-Related Materials

Label:

Computational studies with Penicillin G.doc

Text:

main article.

Notes:

application/msword

Other Study-Related Materials

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Computational studies with Penicillin G.pdf

Text:

main article.

Notes:

application/pdf

Other Study-Related Materials

Label:

MP2.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG1.mgf

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

PenG1.pdb

Notes:

application/vnd.palm

Other Study-Related Materials

Label:

PenG1.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG1ELF.pdb

Notes:

application/vnd.palm

Other Study-Related Materials

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PenG1freq.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG1NBO.31

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

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PenG1NBO.37

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text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

PenG1NBO.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG1no.mgf

Notes:

text/plain; charset=US-ASCII

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PenG1no.txt

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text/plain

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PenG1_attractors.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG2.mgf

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

PenG2.pdb

Notes:

application/vnd.palm

Other Study-Related Materials

Label:

PenG2.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG2ELF.pdb

Notes:

application/vnd.palm

Other Study-Related Materials

Label:

PenG2freq.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG2NBO.31

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

PenG2NBO.37

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

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PenG2NBO.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG2_attractors.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG3.pdb

Notes:

application/vnd.palm

Other Study-Related Materials

Label:

PenG3.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG3ELF.pdb

Notes:

application/vnd.palm

Other Study-Related Materials

Label:

PenG3freq.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG3NBO.31

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

PenG3NBO.37

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text/plain; charset=US-ASCII

Other Study-Related Materials

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PenG3NBO.txt

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text/plain

Other Study-Related Materials

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PenG3_attractors.txt

Notes:

text/plain

Other Study-Related Materials

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PenG4.31

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

PenG4.37

Notes:

text/plain; charset=US-ASCII

Other Study-Related Materials

Label:

PenG4.pdb

Notes:

application/vnd.palm

Other Study-Related Materials

Label:

PenG4ELF.pdb

Notes:

application/vnd.palm

Other Study-Related Materials

Label:

PenG4freq.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG4NBO.txt

Notes:

text/plain

Other Study-Related Materials

Label:

PenG4_attractors.txt

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text/plain