AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules (Q27902363)

David Sehnal

2

0 references

Radka Svobodová Vařeková

7

Radka Svobodová Vařeková

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Crina-Maria Ionescu

1

Crina-Maria Ionescu

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Stanislav Geidl

8

Stanislav Geidl

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Tomáš Bouchal

6

Tomáš Bouchal

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Jaroslav Koča

9

Jaroslav Koča

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author name string

Francesco L Falginella

3

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Purbaj Pant

Journal of Cheminformatics

4

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publication date

2015

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published in

1 reference

Creative Commons Attribution 4.0 International

volume

7

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issue

1

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page(s)

50

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copyright license

start time

22 October 2015

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

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exact match

https://scigraph.springernature.com/pub.10.1186/s13321-015-0099-x

0 references

cites work

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Molecular dynamics simulations of three protegrin-type antimicrobial peptides: interplay between charges at the termini, β-sheet structure and amphiphilic interactions

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21 January 2018

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21 January 2018

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Electronegativity Equalization Method: Parameterization and Validation for Large Sets of Organic, Organohalogene and Organometal Molecule.

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Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method

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21 January 2018

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Properties of atoms in molecules: Dipole moments and transferability of properties

21 January 2018

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Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa’s

21 January 2018

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ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server

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Extending and simplifying the electronegativity equalization method1Dedicated to Professor Herman van Bekkum on the occasion of his 65th birthday.1

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cp2k: atomistic simulations of condensed matter systems

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10.1186/S13321-015-0099-X

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Identifiers

DOI

0 references

DBLP publication ID

journals/jcheminf/IonescuSFPPBVGK15

1 reference

DBLP Dataset 2021-01-02