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Section Board for 'Molecular Informatics' (59)

Please see the section webpage for more information on this section.

Prof. Dr. Antonio Rescifina
Website
Section Editor-in-Chief
Department of Drug Sciences, University of Catania, 95125 Catania, Italy
Interests: organic synthesis; computational chemistry; computer aided drug design; molecular modeling; computational studies of reaction mechanisms; molecular docking; QSAR; 1,3-Dipolar cycloadditions
Special Issues, Collections and Topics in MDPI journals
Dr. Alessandra Magistrato
Website
CNR-IOM-Democritos at International School for Advanced Studies SISSA, Trieste, Italy
Interests: computational biology; medicinal chemistry; multiscale simulations; metallo proteins; RNA biology; splicing
Prof. Dr. M. Natália D.S. Cordeiro
Website
LAQV-REQUIMTE, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal
Interests: theoretical and computational chemistry; electronic structure theory; quantum theory of atoms in molecules; catalysis; materials science; molecular modelling and simulations; machine learning tools
Dr. Jean-Didier Maréchal
Website
InSilichem, Departament de Química, Universitat Autònoma de Barcelona, 08193 Cerdanyola del Vallès, Barcelona, Spain
Interests: computational chemistry; bioinorganics; enzyme design; drug design; GaudiMM; protein-ligand dockings; QM/MM; QM; molecular dynamics; metals in biology; multi-level computational strategies
Prof. Dr. Josep Esteve-Romero
Website
Head of Bioanalytical Chemistry - Química Bioanalítica, QFA - ESTCE, Universitat Jaume I, 12071 - Campus Riu Sec, Castelló, Spain
Interests: high performance liquid chromatography (HPLC); capillary electrophoresis (CE); mass spectrometry (MS); antitumorals; antiretrovirals; antibiotics; biological samples (serum, urine, etc); food chemistry; clinical chemistry
Dr. Asim Debnath
Website
Laboratory of Molecular Modeling and Drug Design, Lindsley F. Kimball Research Institute, New York Blood Center, New York, NY 10065, USA
Interests: QSAR; 3D-QSAR; structure-based drug design; virtual screening; drug discovery
Special Issues, Collections and Topics in MDPI journals
Dr. Antonio Federico
Website
Faculty of Medicine and Health Technology, Tampere University, FI-33014 Tampere, Finland
Interests: systems biology; multi-omics data analysis; data integration; cancer genomics; network analysis; next-generation sequencing; drugability evaluation; predictive pharmacology; precision oncology
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Hanoch Senderowitz
Website
Department of Chemistry, Bar-Ilan University, Ramat Gan, Israel
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
Prof. Dr. Isabelle Callebaut
Website
IMPMC, CNRS-Sorbonne Université , Paris, France
Interests: structural bioinformatics; protein domain evolution; disorder; sequence analysis; molecular modelling
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Frank Emmert-Streib
Website
Department of Signal Processing, Tampere University of Technology, Tampere, Finland
Interests: computational biology; network science; data science; applied statistics; computational social sciences
Prof. Dr. Franca Fraternali
Website
Head of the Randall Centre for Cell and Molecular Biophysics, King's College London, London, UK
Interests: structural bioinformatics; protein dynamics; protein interaction networks; molecular simulations
Prof. Dr. Roberta Galeazzi
Website
Department of Life and Environmental Science (DISVA), Marche Polythecnic University, Ancona, Italy
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
Prof. Dr. Jean-Marc Lancelin
Website
Institut de Sciences Analytiques, Universite Claude Bernard Lyon 1, Villeurbanne, France
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
Dr. Dragos Horvath
Website
Laboratoire de Chemoinformatique, UMR 7140, Université de Strasbourg/CNRS, 1 rue B. Pascal, 67000 Strasbourg, France
Interests: chemoinformatics - methodology & applications; computer-aided drug design; flexible docking; nature-inspired computing
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Edmond Dik Lung Ma
Website
Department of Chemistry, Hong Kong Baptist University, Kowloon Tong, Hong Kong, China
Interests: oligonucleotide-based luminescent probes; chemosensor; molecular modeling; docking; computer-aided drug discovery; structure-based drug design; computational structural biology and protein-protein interaction
Dr. Igor Tetko
Website
Helmholtz Zentrum Muenchen - German Research Center for Environmental Health and BIGCHEM GmbH, Neuherberg, Germany
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
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Carmine Gaeta
Website
Department of Chemistry and Biology "A. Zambelli", University of Salerno, Via Giovanni Paolo II, I-84084 Fisciano (SALERNO), Italy
Interests: supramolecular chemistry; molecular recognition; supramolecular catalysis; self-assembly; macrocyclic chemistry; calixarenes; resorcinarenes
Prof. Dr. David Philip Kreil
Website
Chair of Bioinformatics, Department of Biotechnology, Boku University Vienna, 1180 Vienna, Austria
Interests: machine learning; computational biology; bioinformatics; functional genomics
Prof. Dr. Maria J. Macias
Website
Institute for Research in Biomedicine (IRB-Barcelona), The Barcelona Institute of Science and Technology, Barcelona, Spain
Interests: structural biology; TGF beta signaling and Smad proteins; drug design; folding; computational biology
Dr. Pablo Minguez
Website
Genetics Department, Health Research Institute-Fundación, Jiménez Díaz (IIS-FJD, UAM), Bioinformatics Unit (IIS-FJD, UAM), Center for Biomedical Network Research on Rare Diseases (CIBERER), ISCIII, 28040 Madrid, Spain
Interests: bioinformatics; systems biology; genomics; functional genomics; genetics diseases; rare diseases; translational bioinformatics; network biology; protein post-translational modifications
Prof. Dr. Yuriy F. Zuev
Website
Kazan Institute of Biochemistry and Biophysics of FRC Kazan Scientific Center of Rassian Academy of Sciences, 420111 Kazan, Russia
Interests: proteins; polysaccharides; lipids; supramolecular structures; physico-chemical properties; functional activity
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Jeffrey Skolnick
Website
Center for the Study of Systems Biology and School of Biological Sciences, Georgia Institute of Technology, 950 Atlantic Drive, NW, Atlanta, GA 30332-2000, USA
Interests: computational systems biology & bioinformatics including the development of algorithms and their application to proteomes for the prediction of protein structure and function, the prediction of small
Dr. Toni Giorgino

Biophysics Institute, National Research Council (CNR-IBF), 20133 Milano, Italy
Interests: computational biophysics; molecular dynamics; statistical learning; computational medicine
Prof. Dr. Shoba Ranganathan
Website
Applied BioSciences, Macquarie University, Sydney, NSW 2109, Australia
Interests: genome annotation; proteome informatics; structural bioinformatics; drug design; immunoinformatics
Dr. Jan Willem Borst
Website
Laboratory of Biochemistry, Wageningen University & Research, Stippeneng 4, 6708 WE Wageningen, The Netherlands
Interests: fluorescence microspectroscopy; plant protein interactions; auxin signaling; liquid-liquid phase separation
Prof. Dr. Fabrizio Manetti
Website
Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy
Interests: drug design; molecular modeling; bioactive compounds
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Ancha Baranova
Website
School of Systems Biology, George Mason University, Fairfax, VA 22030, USA
Interests: biomedicine; bioinformatics; medical genomics; genetics; molecular network analysis; personalized medicine
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Humberto González-Díaz
Website1 Website2
1. Department of Organic and Inorganic Chemistry, and Basque Center for Biophysics, University of the Basque Country UPV/EHU, 48940 Leioa, Biscay, Spain
2. IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Biscay, Spain
Interests: complex networks; bio-molecular systems; machine learning; cheminformatics; bioinformatics
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Evgeny Nikolaev
Website
Skolkovo Institute of Science and Technology, 121205 Moscow, Russia
Interests: mass spectrometry; instrumentation; biomedical mass spectrometry; omics technologies; deep machine learning in omics technologies; Fourier transform mass spectrometry (special interest in FT ICR and Orbitrap development and applications)
Prof. Dr. Taesung Park
Website
Department of Statistics, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, Korea
Interests: clinical trials; categorical data analysis; missing data analysis; repeated measures data and longitudinal data analysis; microarray data analysis
Prof. Dr. Johannes Kirchmair
Website
Department of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, 1090 Vienna, Austria
Interests: cheminformatics; computer-aided molecular design; machine learning; ADME prediction; target prediction; toxicity prediction
Special Issues, Collections and Topics in MDPI journals
Dr. Georgia Melagraki
Website
Department of Cheminformatics, NovaMechanics Ltd, Nicosia, Cyprus
Interests: cheminformatics; nanoinformatics; machine learning; in silico drug discovery; in silico toxicology; risk assessment
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Daeui Park
Website
Korea Institute of Toxicology, University of Science and Technology, Daejeon, Korea
Interests: bioinformatics; RNA-seq; protein-protein interaction; docking simulation; emerging viruses; predictive toxicology
Special Issues, Collections and Topics in MDPI journals
Dr. Mohammad Rahimi-Gorji
Website
Faculty of Medicine and Health Sciences, Ghent University, Ghent, Belgium
Interests: computational fluid dynamics; mathematical and numerical modeling; in silico modeling; bio engineering; biomedical engineering; biomedicine; molecular simulation; drug delivery systems and simulation
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Valérie Brenner
Website
LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France
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
Prof. Dr. Rita Casadio
Website
Biocomputing Group, Department of Pharmacy and Biotechnology, University of Bologna, 40126 Bologna, Italy
Interests: computational biology; bioinformatics; functional annotation; machine learning
Prof. Dr. Giulia Caron
Website
Molecular Biotechnology and Health Sciences Department, University of Torino, Quarello 15, 10135 Torino, Italy
Interests: bRo5; intramolecular hydrogen bonding; lipophilicity; molecular chameleons; physico-chemical descriptors; QSPR
Prof. Dr. Sergio Crovella
Website
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
Prof. Dr. Stefano Alcaro
Website
Department of Health Sciences, Università degli studi Magna Graecia di Catanzaro, Catanzaro, Italy
Interests: docking; conformational search; rational drug design; multi-target action; chemical databases; G-quadruplex DNA
Prof. Dr. Vincent Zoete
Website
Computer-Aided Molecular Engineering Group, Department of Fundamental Oncology, Lausanne University, Ludwig Lausanne Branch, 1066 Epalinges, Switzerland
Interests: computer-aided drug design; web services; docking; target Prediction; computer-aided protein engineering
Prof. Dr. Roman G. Efremov
Website
Biomolecular Systems Modeling Laboratory, Shemyakin-Ovchinnikov Institute of Bioorganic ChemistryRussian Academy of Sciences, 117997 Moscow, Russia
Interests: biophysics; membranes; membrane proteins; NMR; molecular modeling; computer simulations
Special Issues, Collections and Topics in MDPI journals
Dr. Sarath Chandra Janga
Website
Department of Biohealth Informatics, School of Informatics and Computing, Indiana University Purdue University Indianapolis (IUPUI), 535 West Michigan Street, Indianapolis, IN 46202, USA
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
Prof. Dr. Juan Fernandez-Recio
Website
Institute of Grapevine and Wine Sciences (ICVV-CSIC), 26007 Logroño, Spain
Interests: structural bioinformatics; molecular recognition; protein-protein interactions; computational docking; protein folding and stability
Dr. Rino Ragno
Website
Rome Center for Molecular Design, Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Università di Roma, P. le A. Moro 5, 00185 Roma, Italy
Interests: drug design; medicinal chemistry; machine learning for drug design; extraction of natural compounds; essential oils
Special Issues, Collections and Topics in MDPI journals
Dr. Francisco Torrens
Website
Institut Universitari de Ciencia Molecular, Edifici d'Instituts de Paterna, P. O. Box 22085, E-46071 Valencia, Spain
Interests: theoretical chemistry; physical chemistry; mathematical chemistry; computational chemistry; molecular modelling; simulation and design; computer-aided drug design and development; molecular graphics and representation of molecular properties
Special Issues, Collections and Topics in MDPI journals
Dr. Robert Harrison
Website
Department of Computer Science, Georgia State University, Atlanta, GA 30302, USA
Interests: molecular modelling; bioinformatics; machine learning; computational chemistry; algorithms; drug resistance
Prof. Dr. Marirosa Toscano
Website
Department of Chemistry and Chemical Technologies (CTC), Università della Calabria, Cosenza, Italy
Interests: theoretical and computational chemistry; chemical reactions: mechanisms; dynamics; kinetics and catalytic reactions; physical chemistry of biological systems
Dr. Igor Rogozin
Website
National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, 8600 Rockville Pike, Bethesda, MD 20894, USA
Interests: comparative analysis of completely sequenced genomes; population genomics of genetic disorders; phylogenetic analysis of sequences; theoretical analysis of mutagenesis; genome biology of carcinogenesis; computational analysis of functional regions and signals in biological sequences; comparative genomics of introns; evolutionary analysis of multigene families; analysis of evolutionary innovations; computational analysis of mobile elements; comparative genomics of defense/offense systems in pro- and eukaryotes
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Federico Fogolari
Website
Department of Mathematics, Computer Science and Physics, University of Udine, 206 - 33100 Udine, Itay
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
Dr. Frank M. You
Website
Ottawa Research and Development Centre, Agriculture and Agri-Food Canada, Ottawa, ON, Canada
Interests: plant bioinformatics; comparative genomics; genome evolution; quantitative genetics and statistical genomics; genetics and breeding; software tool and database development
Special Issues, Collections and Topics in MDPI journals
Dr. Albert Poater
Website
Institute of Computational Chemistry and Catalysis (IQCC), Universitat de Girona, Campus de Montilivi sn, 17071 Girona, Spain
Interests: multicatalysis; hydrogenation; green Chemistry; DFT calculations; organometallic chemistry
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Vicent Moliner
Website
Department of Physical and Analytical Chemistry, University Jaume I, Castellón, Spain
Interests: biocomputational chemistry; enzyme catalysis; chemical reactivity; reaction mechanisms; inhibitors design; enzyme design; multiscale methods; molecular dynamics; free energies
Prof. Dr. Roberto Todeschini
Website
Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, University of Milano-Bicocca, 20126 Milano, Italy
Interests: chemometric; QSAR/QSPR; multi-criteria decision making; molecular descriptors; software development
Special Issues, Collections and Topics in MDPI journals
Dr. Sergio Marti
Website
Department of Physical and Analytical Chemistry, University Jaume I, Castellón, Spain
Interests: computational chemistry; multiscale methods; enzymatic catalysis; reaction dynamics
Dr. Lars Malmström
Website
Institute for Computational Science, University of Zurich, Zurich, Switzerland
Interests: protein structure modeling; protein docking; computational proteomics; infectious diseases; host-pathogen interactions; reproducible computing
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