NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges (Q27902331)

3

object named as

Radka Svobodová Vařeková

0 references

Stanislav Geidl

4

object named as

Stanislav Geidl

0 references

Jaroslav Koča

9

object named as

Jaroslav Koča

0 references

author name string

Tomáš Raček

1

0 references

Jana Pazúriková

2

0 references

Aleš Křenek

5

0 references

Francesco Luca Falginella

6

0 references

Václav Hejret

Journal of Cheminformatics

8

0 references

publication date

2016

0 references

published in

1 reference

Creative Commons Attribution 4.0 International

volume

8

0 references

issue

1

0 references

page(s)

57

0 references

copyright license

start time

17 October 2016

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

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Announcing the worldwide Protein Data Bank

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Predicting pKa values from EEM atomic charges

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Critical assessment of the automated AutoDock as a new docking tool for virtual screening.

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ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation

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BRUTUS: optimization of a grid-based similarity function for rigid-body molecular superposition. 1. Alignment and virtual screening applications.

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FLEXS: a method for fast flexible ligand superposition.

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Predicting pK(a) values of substituted phenols from atomic charges: comparison of different quantum mechanical methods and charge distribution schemes

21 January 2018

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Meaningful structural descriptors from charge density.

21 January 2018

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Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations.

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Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

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Natural population analysis

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A quantum theory of molecular structure and its applications

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Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

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A new model for calculating atomic charges in molecules

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Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

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

21 January 2018

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Software news and updates electronegativity equalization method: Parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme

21 January 2018

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A modified electronegativity equalization method for fast and accurate calculation of atomic charges in large biological molecules.

21 January 2018

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Generating conformer ensembles using a multiobjective genetic algorithm

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Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method.

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Estimation of pKa for druglike compounds using semiempirical and information-based descriptors.

21 January 2018

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Development and validation of empirical force field parameters for netropsin.

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Dynamic behavior of avian influenza A virus neuraminidase subtype H5N1 in complex with oseltamivir, zanamivir, peramivir, and their phosphonate analogues

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A generalization of the charge equilibration method for nonmetallic materials

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Calculation of intersubstituent similarity using R-group descriptors

21 January 2018

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PubMed

https://pubmed.ncbi.nlm.nih.gov/27803746

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Split charge equilibration method with correct dissociation limits

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/27803746

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Fast tools for calculation of atomic charges well suited for drug design

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/27803746

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Flat-surface-assisted and self-regulated oxidation resistance of Cu(111)

1 reference

14 October 2024

https://opencitations.net/index/api/v1/references/10.1186/S13321-016-0171-1

Identifiers

DOI

10.1186/S13321-016-0171-1

1 reference

journals/jcheminf/RacekPVGKFHHK16

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1 reference

9 September 2019

https://scigraph.springernature.com/pub.10.1186/s13321-016-0171-1

1 reference

1 reference

PubMed publication ID

27803746

1 reference