Advisory Board and Editors Biomolecules

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Carsten Baldauf

I have studied Biochemistry at Universität Leipzig. In my Diploma thesis I started to use computer simulations (quantum chemistry) to study structure formation in non-natural peptides. I continued along these lines in my PhD studies, also in Leipzig. During a PostDoc stay at BIOTEC of TU Dresden, I started using empirical models (a.k.a. force fields) and dedicated myself to the development of structure search techniques with a focus on molecular docking. My next stop then was in Shanghai. With a Lynen Postdoc fellowship by Humboldt Foundation, I had the chance to investigate regulatory mechanisms and function of the blood protein von Willebrand factor, a key molecule in primary hemostasis. Since 2010, I am a scientist at Fritz Haber Institute (FHI) of the Max Planck Society, since 2013 I serve as a group leader in Matthias Scheffler's Theory department at FHI. Our work here deals with biomolecules in thin air (i.e. theoretical gas-phase spectroscopy of peptides and carbohydrates), large-scale overview studies on amino acid-cation structures, and organic reactions. Recently we started to also investigate biomolecules on metal surfaces. I am involved in the organization of meetings and summer schools, most importantly the Hands-On-DFT-and-Beyond series. I am also teaching at Freie Universität Berlin, where I was granted habilitation and venia legendi in 2016/17. Currently, I am a visiting professor at Universität Leipzig, acting as Chair for Theoretical Chemistry.

Anna K. Croft

Associate Professor at University of Nottingham, specialising in biological chemistry, reaction mechanisms, and ionic liquids.
Senior Lecturer in Bio-Organic Chemistry at Bangor University until 2013.

Walter F. de Azevedo Jr.

Professor of Biophysics, Molecular Biophysics, Bioinformatics, and Drug Design at the Pontifical Catholic University of Rio Grande do Sul-Brazil. I'm Frontiers Section Editor (Bioinformatics and Biophysics) for the Current Drug Target and Section Editor (Bioinformatics in Drug Design and Discovery) for the Current Medicinal Chemistry. My research is focused on protein-ligand interactions. I study the interactions between proteins and ligands using methodologies such as molecular docking simulations, machine learning, QSAR, and molecular dynamics.

Carlos Fernández Marcos

Carlos F. Marcos holds a Ph.D. in Organic Chemistry from the University of Santiago of Compostela, where he specialized in chemistry of heterocycles and total synthesis of natural products. He completed his training on the chemistry of the organometallic compounds at the University of Milan and at the Imperial College London, where he was awarded with a grant of the Human Capital and Mobility programme of the European Community.
In 1996 he joined the University of Extremadura, where he started a line of research on new sulfur heterocyclic materials, in collaboration with professors Charles Rees (Imperial College) and Tomás Torroba (UEx). From 2002, he leads a research group involved in the development of new synthetic methodologies. Throughout his career, he has supervised many research studies and has more than 50 publications indexed in frontline scientific journals. He has also made several stays as visiting professor in prestigious American and European research centres. From 2016, it holds a position as Full Professor at the University of Extremadura.
In recent years his research has focused in the chemistry of isocyanides, and especially their use to develop new tandem and multi-component processes. These synthetic strategies have proved to be a very advantageous approach to obtain organic materials with new properties, as well as compounds with biomedical interest.

Mohammed Gagaoua

The research of Dr. Mohammed GAGAOUA is focused on the use of proteomics in the field of muscle to meat conversion and the development of fast and efficient aqueous techniques for protein purification. His research interests are at the interface of chemistry and biology with a focus on the use of protein biomarkers quantified by western-blotting, Dot-Blot and reverse phase protein arrays (RPPA) to manage meat quality and also to understand the mechanisms behind meat tenderizing. As a career achiever, Dr. Gagaoua has received the International Meat Science Award in 2015, the ICoMST2018 award by Robin Shorthouse for outstanding contribution to advancing Meat Science and the ICoMST2018 Meat Science award for best presentation. He has published more than 60 publications among them 43 peer-reviewed papers in international journals, 6 book chapters and has more than 40 communications in national and international congresses.

Christof M Jäger

Following my undergraduate studies of Molecular Science I received my PhD in Computational Chemistry from the University of Erlangen-Nuernberg, Germany in 2010. I then worked as a Postdoc for the Cluster of Excellence Engineering Advanced Materials (EAM) until 2014, when I joined the Sustainable Process Technology (SPT)Research Group in in the Faculty of Engineering of the University of Nottingham.

My research activities all share the motivation to bring the power of computational chemistry to new chemical problems, to fundamentally understand properties and functions of organic (macro)molecules, to reveal hidden chemical questions and to promote solutions for chemical challenges.

My research experience includes Molecular Dynamics simulations, semi-empirical Molecular Orbital Theory, DFT and ab initio methods and force field development. Past projects involved multi-disciplinary research in the areas of bio-organic, colloid, and radical chemistry, molecular self-assembly, ion effects, and molecular electronics in organic electronic devices.

In Nottingham my research focuses on the development and application of efficient computational approaches for their use in enzyme driven biotechnology in order to discover sustainable routes for manufacturing fine chemicals and novel antibiotic drugs.

Elena Papaleo

Elena Papaleo completed her PhD in 2006 and Post-doctoral from 2007-2009 at the Department of Biotechnology and Bioscience at the University of Milano-Bicocca (Italy) in the group of Prof. Luca De Gioia and Prof. Piercarlo Fantucci. She was then appointed as Adjunct Professor in Computational Biology at the University of Milano-Bicocca from 2010-2012. Afterwards, she was Senior Post-Doctoral Researcher in the group of Prof. Lindorff-Larsen at the Department of Biology of the University of Copenhagen (Denmark) from 2011-2015. She has been Visiting Researcher at many international institutes including the group of Prof. Salvador Ventura at the Institute of Biotechnology and Biomedicine (IBB, Barcelona, Spain) and the group of Prof. Francesco Luigi Gervasio at the Spanish National Cancer Research Center (CNIO, Madrid, Spain). In August 2015, she joined as Group Leader of the Computational Biology (CBL) Laboratory at the Danish Cancer Society Research Center (Copenhagen, Denmark). In 2018, she also become Associate Professor at the University of Copenhagen (Center for Protein Research). She has authored more than 50 scientific papers as main or senior author and she is Academic Editor of PLOS One, Frontiers in Molecular Biosciences, PeerJ and Journal of Molecular Graphics and Modelling.

Pedro J. Silva

I was originally raised as en experimental Biochemist. My PhD research centered on the biochemical characterization of the soluble hydrogenase of the hyperthermophile Pyrococcus furiosus. Eventually, the research focus broadened to include other metalloproteins from P. furiosus, which were characterized by biochemical, electrochemical and spectroscopic methods (electron paramagnetic resonance, UV-Vis spectroscopy, cofactor analysis, bioinformatics, enzymology, etc.).

After completing my PhD, I became an Assistant Professor at Universidade Fernando Pessoa (Porto, Portugal). My research focus then moved to the computational study of enzymatic and organic reaction mechanisms using quantum chemistry and molecular dynamics methods.

I have been an Academic Editor for PeerJ since September 2015, and Section Editor for its "Biochemistry, Biophysics and Molecular Biology" section since its creation in February 2018.

Pawel L. Urban

Pawel L. Urban received his MSc degree in biology from the University of Warsaw in 2002, and PhD degree in chemistry from the University of York in 2008. He conducted research stays in the University of Alcala, University of Warsaw, and ETH Zurich. The Urban’s laboratory was initially located in the National Chiao Tung University; then moved to the National Tsing Hua University. The team focuses on the development of enabling technologies for chemistry research and clinical analysis, their applications, as well as fundamental studies.

M. Eugenio Vazquez

I graduated in Chemistry from the Universidade de Santiago de Compostela in 1996 (with honors), and from 1996 to 2001 worked on my PhD under the supervision of Prof. José Luis Mascareñas developing new synthetic DNA-binding peptides. In 2001 I received the Human Frontier Science Program long-term fellowship and joined the group of Prof. Barbara Imperiali at the Massachusetts Institute of Technology, where I worked for three years (2001-2004) on the development of caged compounds and fluorescent probes as tools to understand complex phosphorylation pathways involved in cell motility.
I returned to Santiago with a Ramón y Cajal contract in 2004, and was habilitated three years after in 2007. Since 2010 I am enjoying an Associate Professor position at the Organic Chemistry Department, and in 2011 I became a member of the Center for Research in Biological Chemistry and Molecular Materials (CiQUS).

Tirayut Vilaivan

Tirayut Vilaivan was born in Bangkok, Thailand in 1971 and obtained his D Phil in Organic Chemistry from Oxford in 1996 under supervision of the late Professor Gordon Lowe, FRS. He is currently a professor of chemistry at Chulalongkorn University in Bangkok. His research interests include catalytic asymmetric synthesis, synthesis and applications of conformationally constrained peptide nucleic acids, and antimalarial drug development.