Advisory Board and Editors Theoretical & Computational Chemistry

Journal Factsheet
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I told my colleagues that PeerJ is a journal where they need to publish if they want their paper to be published quickly and with the strict peer review expected from a good journal.
Sohath Vanegas,
PeerJ Author
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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 am a a group leader. 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, I got interested in data science, data infrastructures and ontologies. I am teaching at Freie Universtität Berlin and was a visiting professor at Universität Leipzig replacing the Chair for Theoretical Chemistry. Since January 2020 I am Representative of the Board at Fritz Haber Institute of the Max Planck Society.

Soumendranath Bhakat

I’m a thinker musing between science, society, music & food. I have completed my doctoral study from Lund University, Sweden where work revolved around understanding the role of water molecule in protein-ligand binding and understanding the role of aromatic ring flipping & transient loop opening in protein dynamics using molecular dynamics simulation and enhanced sampling. During my Postdoctoral research at University of Pennsylvania, USA on kinetics and thermodynamics associated with aromatic ring flip mediated cryptic pocket opening in biomolecules using Markov state modeling & enhanced sampling. Currently I am a Senior Scientist at Redesign Science working in the interface of molecular simulation and machine learning.

Kuntal Chatterjee

I am a postdoctoral fellow at UC Berkeley and Lawrence Berkeley National Laboratory, USA. My expertise includes various spectroscopic (time-resolved and steady-state IR, UV-Vis, table top, synchrotron, and XFEL), mass spectrometric (TOF, quadrupole, ion traps), diffraction techniques, and ab initio calculations to probe structure, solvation and dynamics of biomolecules, aromatic hydrocarbons, and artificial photosynthetic molecules.

David L Cheung

Dr. David Cheung is a Lecturer in Biophysical Chemistry in the School of Chemistry, University of Galway. Prior to this he was Lecturer in Physical Chemistry in the Department of Pure and Applied Chemistry, University of Strathclyde and a Leverhulme Trust Early Career Fellow in the Department of Chemistry and Centre for Scientific Computing, University of Warwick.

Dr. Cheung began his academic career at the University of Durham where he worked in the group of Prof. Mark Wilson. Following this he performed postdoctoral research at the University of Bielefeld (in the group of Prof. Dr. Friederike Schmid) and University of Warwick (in the groups of Prof. Michael Allen and Alessandro Troisi) before beginning his independent career.

Jordi Cirera

Jordi Cirera (Barcelona, 1979) graduated in Chemistry from the University of Barcelona (2002) and received his doctorate with honors from the same university in 2006. His first postdoctoral stage was at Stanford University (2007-2010) working on spectroscopic studies and theoretical modeling of copper metalloproteins, under the supervision of Prof. Edward I Solomon. Later, he moved to the University of California, San Diego (UCSD), for a second postdoctoral stage at Prof. Francesco Paesani ́s group, working in the development and implementation of novel methodologies for the computational modeling of spin-crossover processes in Metal-Organic Frameworks (MOFs). He has been visiting researcher at the Max-Planck Institute für Festkörperforschung (MPG-FKF) in Stuttgart and the Institut de Physique et Chimie des Matériaux (ICPMS) in Strasbourg, under the supervision of Prof. Jens Kortus, developing new methods for the calculation of the zero-field splitting parameters in transition metal compounds. Dr. Cirera has been awarded with several grants, including a PhD grant from the Spanish government, a grant from Generalitat de Catalunya for his first postdoctoral stage, and a Beatriu de Pinos/Marie Curie COFUND fellowship grant. He has been speaker at 32 conferences and invited speaker at 5 seminars in international research centers, and is co-author of 36 publications in peer review journals (h-index 21, total citations 2371, 7 as a corresponding author) and two book chapters.

Hazel Cox

Professor of Computational and Theoretical Chemistry at the University of Sussex. Research interests involve using quantum chemistry to determine the underlying chemical and physical properties responsible for the structure, reactivity and spectroscopy of metal-ligand complexes and probing the boundaries of current methodologies by exploring the fundamental interactions in few-particle Coulomb systems.

Rachel Crespo Otero

Dr Rachel Crespo Otero is an Associate Professor in Computational Chemistry within the Department of Chemistry at University College London (UCL).

Her research interests include, Theoretical and Computational Chemistry, Theoretical Photochemistry, Nonadiabatic Dynamics and Materials Science.

Jiang Cui

Dr. Cui is currently a postdoctoral researcher at Hong Kong University of Science and Technology. His research is focused on the development of electrode materials for energy storage applications. He is also interested in applying first-principles calculations and in-situ TEM to study the thermodynamics and kinetics of battery materials.

Elise Dumont

Dr. Elise Dumont is a professor at the Université Côte d'Azur, Institut de Chimie de Nice.

She is an expert in Computational Chemistry and Biochemistry, using methods ranging from quantum mechanics (mainly DFT) to classical mechanics.

Ricardo J Ferreira

Dr. Ricardo J. Ferreira, PhD is a Medicinal Chemist with 10+ years experience in Computational Chemistry. He was a Research Member in several projects from 2012-2022 (funded by the Portuguese Science and Technology Foundation - FCT) in cancer and metabolic diseases. Currently he implements and provides computational chemistry support and responsible for all R&D IT at Red Glead Discovery.

Zunnan Huang

Professor in Chemistry; Director, Key Laboratory of Big Data Mining and Precision Drug Design; Director, Key Laboratory of Computer-Aided Drug Design of Dongguan City; Vice Dean, Graduate School of Guangdong Medical University; PhD in Computational Chemistry and Physical Chemistry obtained from the University of Oklahoma; Guest Editor, Current Pharmaceutical Design, Current Medicinal Chemistry, Frontiers in Chemistry, Molecules; Reviewer for more than 50 SCI journals including Journal of the American Chemical Society, Science Advances, Nature Communications and Briefings in Bioinformatics. Authors of more than 90 SCI papers with an accumulated IF of 420.