Advisory Board and Editors Theoretical & Computational Chemistry
Christof M Jäger
I am a computational chemist and data scientist and group leader at AstraZeneca. My research activities all share the motivation to bring the power of computational chemistry to new chemical problems in pharmaceutical research and beyond, to fundamentally understand properties and functions of organic molecules, to reveal hidden chemical questions and to promote solutions for chemical challenges and focus on the development and application of efficient and transferable computational techniques and workflows.
Past and present research involved multi-disciplinary research in the areas of reactivity prediction, catalysis, biotechnology, bio-organic, colloid, and radical chemistry, molecular self-assembly and supramolecular chemistry, ion effects, and molecular electronics in organic electronic devices.
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, first as an EU and UoN funded fellow, then as Assistant Professor in Biotechnology and Computational Chemistry. In September 2022 I joined AstraZeneca in Gothenburg / Sweden to work in predictive computational chemistry and data science within the Pharmaceutical Science department.
Jose Isagani B. Janairo
Dr. J.I. Janairo is a Professor at the Department of Biology at De La Salle University, Manila, Philippines. His research focuses on bionanotechnology, specifically on the utilization of peptides for nanomaterial synthesis and machine learning - aided materials design. He received his BS Biochemistry (hons) and MS Chemistry degrees at De La Salle University, and PhD Chemical Sciences at Hokkaido University as a Japanese Government scholar. Apart from PeerJ Materials Science, he is also an editor for the Scopus-indexed journal Network Modeling Analysis in Health Informatics and Bioinformatics published by Springer Nature. He is one of the lead authors of the Global Environment Outlook - 6 for youth in the Asia-Pacific published by the United Nations Environment Programme. For his environmental contributions, he was one of the recipients of the 2019 ASEAN Youth Eco-Champion Award given by the ASEAN Environment Ministers during the 15th ASEAN Ministerial Meeting on the Environment held in Siem Reap, Cambodia.
Jan H Jensen
Jan H. Jensen obtained his PhD in theoretical chemistry in 1995 from Iowa State University working with Mark Gordon, where he continued as a postdoc until he joined the faculty at the University of Iowa in 1997. In 2006 he moved to the University of Copenhagen, where he is now professor of bio-computational chemistry.
Prof. Jensen is the Editor-in-Chief of PeerJ Physical Chemistry.
Carmelo La Rosa
Carmelo La Rosa is a Professor of Physical-Chemistry at the University of Catania, Italy. He received a master’s degree in Chemistry and Ph.D. in Physical-Chemistry from the University of Catania (Italy), working on lyotropic liquid crystals. After completing postdoctoral training on thermodynamics and kinetics of protein folding-unfolding at the University of Catania and Leiden University (The Netherland), he joined the department of Chemical Sciences, University of Catania. His current research focuses on the biophysics of amyloidogenic proteins and their interaction with model membranes.
Mingda Li
Mingda completed his B.S. in Engineering Physics from Tsinghua University in 2009, and his Ph.D. in Nuclear Science and Engineering from MIT in 2015. Before joining the department as a faculty, he carried out research as a postdoc associate at Mechanical Engineering Department of MIT. His research is to study the quantum and functional properties of materials using spectroscopic methods and many-body theory, particularly interplay with materials defects.
Gerrick E Lindberg
I am a physical chemist with expertise in statistical thermodynamics. My interests include enhanced sampling methods, liquid structure and dynamics, soft matter interfaces, astrochemistry, ion transport, and biophysics. I earned degrees from Oregon State University (BSc) and Boston University (MS, PhD), performed postdoctoral research at the University of Chicago, and I am an associate professor at Northern Arizona University.
Charles LB Macdonald
Professor of Chemistry and the Dean of the Faculty of Science at Carleton University in Ottawa, Ontario, Canada and Adjunct Professor of Chemistry at the University of Windsor.
Johannes T Margraf
Johannes Margraf is a professor of theory and machine learning in physical chemistry at the University of Bayreuth. His group focuses on using and developing machine-learning and electronic structure methods to study chemical reactions and discover new functional materials. He obtained his PhD at the University of Erlangen, working with Timothy Clark and Dirk Guldi on the theoretical and experimental characterization of quantum dot solar cells. Subsequently he joined the group of Rodney Bartlett at the University of Florida working on method development in coupled cluster theory and single particle methods, and worked as a group leader at TU Munich and the Fritz Haber Institute in Berlin, in the theory department lead by Karsten Reuter.
Dezső Módos
I am a medical doctor and a systems biologist. During my scientific carrier, I have tried to understand diseases and find novel approaches to treat them with drugs, whether it is cancer or UC. I finished the Semmelweis University Doctor of Medicine course on 2012 and then started my PhD in network biology. I was involved in developing multiple biological network databases transcription factor-target layers such as SignaLink, AutophagyRegulatory Network or the NRF2Ome. My main project was to understand signalling networks in cancer and how the different paralogues of a protein can act in the signalling network.
Since then I have been a Postdoctoral Research Associate at Cambridge University, where my main focus was how can we use networks to predict mechanisms of action of compound combinations. I used various chemical informatics techniques besides network biology such as chemical fingerprints, machine learning and gene expression-based toxicity prediction.
Currently, I am working at the Earlham Institute and Quadram Institut in Norwich researching inflammatory bowel disease and using network biology to decipher the pathogenesis of complex disorders.
I have recently moved to Imperial College, London to go through the therapeutic celling in IBD using systems biology.
Jorddy Neves Cruz
Dr. Jorddy Neves Cruz is researcher in Federal University of Pará and Paraense Emílio Goeldi Museum. His research focuses on (1) Medicinal Chemistry, with a particular emphasis on natural products and drug discovery/ design; (2) Extraction and characterization of compounds of natural origin (isolated compounds, essential oils, and fixed oils); (3) molecular modeling approaches and (4) evaluation of biological activities and pharmacological potential of natural compounds.
Ho Leung Ng
Principal Scientist, Atomwise. Adjunct associate professor of biochemistry and biophysics at Kansas State University. Research in computational/AI and structure-based drug design, biophotonics, machine learning for chemistry and drug discovery, protein crystallography.
Hoang Nguyen
Dr. Hoang Nguyen is a Lecturer (Computational biologist, data scientist, and computer scientist) within the School of Innovation, Design, and Technology at the Wellington Institute of Technology in New Zealand.
His research interests include Applied Data Science, Machine Learning, Deep Learning, Computer-aided Drug Design, Bioinformatics, and Health informatics.