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List of works by Crina-Maria Ionescu

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

scientific article (publication date: 2015)

Charge profile analysis reveals that activation of pro-apoptotic regulators Bax and Bak relies on charge transfer mediated allosteric regulation

scientific article

Consistency of sugar structures and their annotation in the PDB.

scientific article published on 11 March 2014

CrocoBLAST: Running BLAST efficiently in the age of next-generation sequencing

scientific article published on 24 July 2017

Empirical charges for chemoinformatics applications.

scientific article published on 11 March 2014

How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?

scientific article published on 11 June 2015

MOLE 2.0: advanced approach for analysis of biomacromolecular channels

scientific article (publication date: 16 August 2013)

MOLEonline 2.0: interactive web-based analysis of biomacromolecular channels

scientific article

MotiveValidator: interactive web-based validation of ligand and residue structure in biomolecular complexes

scientific article

PatternQuery: web application for fast detection of biomacromolecular structural patterns in the entire Protein Data Bank

scientific article

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

scientific article published in August 2011

Predicting pKa values from EEM atomic charges

scientific article published on 10 April 2013

QM quality atomic charges for proteins.

scientific article published on 11 March 2014

QSPR designer – employ your own descriptors in the automated QSAR modeling process.

scientific article

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

scientific article published on 13 September 2013

Searching for tunnels of proteins – comparison of approaches and available software tools.

scientific article

SiteBinder – an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs.

scientific article

SiteBinder: An Improved Approach for Comparing Multiple Protein Structural Motifs

scientific database

ValidatorDB: database of up-to-date validation results for ligands and non-standard residues from the Protein Data Bank

scientific article

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