Editorial Board for section 'Molecular Informatics'
- Molecular Pathology, Diagnostics, and Therapeutics Section
- Molecular Biology Section
- Biochemistry Section
- Molecular Plant Sciences Section
- Molecular Oncology Section
- Molecular Neurobiology Section
- Molecular Immunology Section
- Materials Science Section
- Molecular Genetics and Genomics Section
- Molecular Endocrinology and Metabolism Section
- Molecular Pharmacology Section
- Bioactives and Nutraceuticals Section
- Molecular Microbiology Section
- Molecular Biophysics Section
- Molecular Toxicology Section
- Macromolecules Section
- Physical Chemistry and Chemical Physics Section
- Molecular Informatics Section
- Molecular Nanoscience Section
Please see the section webpage for more information on this section.
Please note that the order in which the Editors appear on this page is alphabetical, and follows the structure of the editorial board presented on the MDPI website under information for editors: editorial board responsibilities.
Members (59)

Interests: organic synthesis; computational chemistry; computer aided drug design; molecular modeling; computational studies of reaction mechanisms; molecular docking; QSAR; 1,3-dipolar cycloadditions
* Section: Molecular Informatics
Special Issues, Collections and Topics in MDPI journals
Interests: cheminformatics; nanoinformatics; virtual screening; QSAR; computer aided drug design; computational toxicology; computational nanotoxicology
Special Issues, Collections and Topics in MDPI journals
Interests: structural bioinformatics; protein domain evolution; disorder; sequence analysis; molecular modelling
Special Issues, Collections and Topics in MDPI journals

Interests: theoretical and computational chemistry; electronic structure theory; quantum theory of atoms in molecules; catalysis; materials science; molecular modelling and simulations; machine learning tools

Interests: structural bioinformatics; bioinformatics; next-generation sequence; drug design; deep learning
Special Issues, Collections and Topics in MDPI journals

Interests: QSAR; 3D-QSAR; structure-based drug design; virtual screening; drug discovery
Special Issues, Collections and Topics in MDPI journals
Interests: computational biology; network science; data science; applied statistics; computational social sciences
Special Issues, Collections and Topics in MDPI journals

Interests: high performance liquid chromatography (HPLC); capillary electrophoresis (CE); mass spectrometry (MS); antitumorals; antiretrovirals; antibiotics; biological samples (serum, urine, etc); food chemistry; clinical chemistry

Interests: network medicine; predictive pharmacology; human diseases; drug repositioning; systems biology; multi-omics data analysis; biomarker discovery; disease subtype discovery
Special Issues, Collections and Topics in MDPI journals

Interests: structural bioinformatics; protein dynamics; protein interaction networks; molecular simulations

Interests: computer aided drug design; molecular dynamics simulation of membrane receptors and lipid bilayers; rational drug design; bacterial efflux pumps' inhibitors; computational design of novel nanovectors for drug delivery
Special Issues, Collections and Topics in MDPI journals

Interests: chemoinformatics - methodology & applications; computer-aided drug design; flexible docking; nature-inspired computing
Special Issues, Collections and Topics in MDPI journals

Interests: biomolecular NMR; molecular dynamics; molecular interactions; enzyme inhibition; protein structure; diffusion NMR; natural products; QM-MM calculation
Special Issues, Collections and Topics in MDPI journals

Interests: oligonucleotide-based luminescent probes; chemosensor; molecular modeling; docking; computer-aided drug discovery; structure-based drug design; computational structural biology and protein-protein interaction
Interests: computational biology; medicinal chemistry; multiscale simulations; metallo proteins; RNA biology; splicing
Interests: computational chemistry; bioinorganics; enzyme design; drug design; GaudiMM; protein-ligand dockings; QM/MM; QM; molecular dynamics; metals in biology; multi-level computational strategies

Interests: chemoinformatics; quantitative structure activity relationship (QSAR); molecular modeling; computer aided molecular design; computational chemistry; materials informatics
Special Issues, Collections and Topics in MDPI journals

Interests: chemoinformatics; on-line chemical modeling environment; OCHEM; quantitative structure-activity/property relationship; QSAR/QSPR; computational chemistry; machine learning; chemical and environmental toxicology databases; e-learning; web tools

Interests: computational chemistry; drug design; cheminformatics; molecular docking; ADME predictions; lipophilicity
Special Issues, Collections and Topics in MDPI journals
2. Net4Science Academic Spin-off, Università “Magna Græcia” di Catanzaro, 88100 Catanzaro, Italy
3. Associazione CRISEA: Centro di Ricerca e Servizi per l’innovazione Rurale, Condoleo di Belcastro (CZ), 88055 Belcastro, CZ, Italy
Interests: medicinal chemistry; computational chemistry; multi-target rational drug design; CADD; structural bioinformatics; chemical databases; drug discovery
Special Issues, Collections and Topics in MDPI journals
Interests: development of novel topological indices as molecular descriptors; computer-assisted prediction of chemical genotoxicity; structure-activity relationship (SAR) in drug design and environmental chemistry; chemical graph theory and topology; predictive toxicology; mathematical chemistry

Interests: fluorescence microspectroscopy; plant protein interactions; auxin signaling; liquid-liquid phase separation
Interests: excited state computations (non-adiabatic dynamic, size-extensive CC and MRCI linear scaling methods, Time-dependent density functional theory); non-covalent Interactions analysis; intermolecular force field; non-local methods for exploring potential energy surfaces; medium-sized and large molecular systems - bio-relevant systems

Interests: bRo5; intramolecular hydrogen bonding; lipophilicity; molecular chameleons; physico-chemical descriptors; QSPR
Interests: computational biology; bioinformatics; functional annotation; machine learning

Interests: transcriptomics; post-transcriptional regulation; RNA-binding proteins; epitranscriptomics; gene regulatory networks; systems biology; single molecule sequencing; RNA structure and interactions
Special Issues, Collections and Topics in MDPI journals

2. Department of Biological and Environmental Sciences, College of Arts and Sciences, Qatar University, Doha, Qatar
Interests: immunology; clinical pathology; molecular genetics; molecular biology; OMICs; bioinformatics
Special Issues, Collections and Topics in MDPI journals

Interests: biophysics; membranes; membrane proteins; NMR; molecular modeling; computer simulations
Special Issues, Collections and Topics in MDPI journals
Interests: molecular dynamics simulations; free energy; entropy; implicit solvent models; protein thermodynamics; computational structural biology; biomolecular electrostatics; poisson-Boltzmann equation; generalized born models; docking; functional genomics analysis

Interests: supramolecular chemistry; molecular recognition; supramolecular catalysis; self-assembly; macrocyclic chemistry; calixarenes; resorcinarenes