Science Ambassador Program

University: University of Cambridge, United Kingdom

Position: Joint Head of the Department of Materials Science & Metallurgy, Professor of Macromolecular Materials Science

Research Area: Materials modelling, Pharmaceutical materials science, Polymeric membranes for fuel-cell applications, Nanotubes and composite materials

Solutions Used: BIOVIA Materials Studio, BIOVIA Pipeline Pilot

Brief Bio: James Elliott leads an internationally recognized research group on polymeric membranes, carbon nanotube fibers and composite materials. His most recent work has been concerned with enhancing electrical and mechanical properties of carbon nanotube fibers using electric fields and chemical post-processing methods.

He is a Fellow of the Institute of Materials, Minerals and Mining and member of the Institute of Physics Polymer Physics Group, the Director of the EPSRC CDT in Computational Methods for Materials Science and Professorial Fellow at Fitzwilliam College.

University: Stevens Institute of Technology, USA

Position: Associate Professor, Department of Chemical Engineering and Materials Science

Research Area: Chemical kinetics and reaction mechanisms on catalytic surfaces

Solutions Used: BIOVIA Materials Studio

Brief Bio: Dr. Simon Podkolzin is an Associate Professor in the Department of Chemical Engineering and Materials Science at Stevens Institute of Technology, a position he has held since 2009. He brings extensive academic and industrial experience in chemical engineering, catalysis, and intellectual property.

Dr. Podkolzin earned his Ph.D. in Chemical Engineering from the University of Wisconsin–Madison in 2001, following an M.S. in Intellectual Property from the University of London in 1991 and an M.S. in Chemical Engineering from the State University of Oil & Gas in Moscow in 1988. His research interests span catalysis, materials science, and process engineering. 

University: Université Paris Cité, France

Position: Research Director Emeritus at the French National Center for Scientific Research (CNRS)

Research Area: Bioorganic chemistry, Amino acids, Drug design, Relation of conformation to biological activity, Molecular recognition, Molecular modeling

Solutions Used: BIOVIA Discovery Studio

Brief Bio: Francine C. Acher is currently a CNRS Research Director Emeritus in the Saints-Pères Paris Institute for the Neurosciences (SPPIN) within the Faculty of Basic and Biomedical Sciences at University Paris Cité (Paris, France). She received her Ph.D. in Chemistry from the University of Paris-VI in 1984 and pursued postdoctoral research at the department of Chemistry at University of California Berkeley with Prof. P.A. Bartlett.

Francine has been involved in the design and synthesis of non-natural amino acids and the investigation of their roles in various biological systems mostly in the CNS. She developed a specific expertise in molecular modeling in close interaction with biology allowing her major achievements in receptor activation mechanism and virtual high throughput screening as well as proof of concept in the validation of therapeutic targets.

Francine has published 137 articles in peer-reviewed journals and book chapters (h-index 39) and filed 11 international patents.

University: Goethe University Frankfurt am Main, Germany

Position: Professor, Head of Crystallography and Minerology Group

Research Area: Structure-Property Relations of Inorganic Compounds

Solutions Used: BIOVIA Materials Studio

Brief Bio: Bjoern Winkler received a diploma in Mineralogy/Crystallography from the Technical University of Berlin. He obtained his PhD in Mineral Physics in Cambridge (UK), and then worked as a post doc in the field of neutron scattering at the Center for nuclear studies in Saclay (France). Afterwards, he became an assistant professor in Kiel (Germany). Since 2002, he is full professor in Frankfurt.

His group combines atomistic model calculations with state-of-the-art experiments (mostly laser-heated diamond anvil cell studies) to obtain and characterize novel compounds at high pressures and temperatures.

University: Arizona State University, USA

Position: Associate Professor, School of Molecular Sciences

Research Area: Computational Biophysics, Molecular Dynamics, Integrative Modeling, Machine Learning Representations, Bioenergetics, Molecular Motors, Immunology, Peptide Therapies

Solutions Used: BIOVIA Materials Studio, BIOVIA Discovery Studio

Brief Bio: Abhishek Singharoy did his BSc in Chemistry with Honors from St. Xaviers College Calcutta (2005) and MSc in IIT Bombay with specialization in theoretical chemistry (2007). He completed his PhD at Indiana University Bloomington (2013), and postdoctoral work at the University of Illinois Urbana-Champaign (2017). Since 2018 he started independent career at Arizona State University’s Biodesign Institute.

The unified theme of Singharoy’s laboratory is to combine molecular simulation methodologies with bioinformatics approaches for capturing cell-scale biological responses with atomic precision. The most recent endeavors focus on dissecting the electrophysiology of programmed cell death, and creation of a novel computer-aided pipeline pertaining to intricate pathology of ageing-related disorders.

University: University of Oulu, Finland

Position: Doctoral Researcher/ Research Director, Civil Engineering Unit (CIV), Digital Construction and Mining research area

Research Area: Digitalization and automation of mining

Solutions Used: GEOVIA, CATIA, NETVIBES - Virtual Planet on Cloud, Design/Engineering on Cloud

Brief Bio: Jyrki Salmi studied Materials and Rock Engineering sciences from 1988 to 1995 and holds a M.Sc. degree from 1995 in Rock Engineering and Mineral Processing from the Helsinki University of Technology (now Aalto University) in Finland. These studies also included one year at Luleå University of Technology in Sweden. From 2021 onwards, Jyrki Salmi decided to prepare his doctoral dissertation as a Doctoral Researcher at the University of Oulu in Finland.

Jyrki Salmi has long and diverse 25+ years of industrial experience in mine operations, long and multi-level, more than two decades of experience in management in mine organizations, extensive experience in project planning and management, mining automation and information management.

University: University of Michigan, USA

Position: Principal Investigator

Research Area: Biomolecular Simulations

Solutions Used: BIOVIA Discovery Studio

Brief Bio: Dr. Charles L. Brooks is the Cyrus Levinthal Distinguished University Professor of Chemistry and Biophysics and the Warner-Lambert/Parke-Davis Professor of Chemistry at the University of Michigan, where he also serves as Director of Biophysics. He is internationally recognized for his contributions to theoretical and computational chemistry, biophysics, and pharmaceutical science. Dr. Brooks received his Ph.D. from Purdue University and completed postdoctoral training at Harvard University.

His current research focuses on drug discovery and design, utilizing advanced free energy simulation methods and small molecule docking techniques. He also leads foundational studies on how pH influences molecular behavior in cellular environments, with implications for understanding physiological processes and disease mechanisms.

University: University of Sherbrook, Canada

Position: Dean of the Faculty of Science, Leader of the Laboratory of Physical Chemistry of Matter

Research Area: Multiscale Simulation of Soft Matter (liquid crystals, polymers), Phase Transition (glass transition, melting temperature), Ionic Conductivity

Solutions Used: BIOVIA Materials Studio, BIOVIA Pipeline Pilot

Brief Bio: Armand Soldera is a professor and dean of the Faculty of Science at the Université de Sherbrooke (Quebec, Canada). Previously, he served as head of the Department of Chemistry (2010–2016), director of the Quebec Centre for Functional Materials (2015–2018), and vice-dean for Development and Partnerships (2018–2024). In 2024, he was awarded a Doctorate Honoris Causa by the Université de Montpellier (France) in recognition of his academic contributions and international collaborations.

He earned his Ph.D. in Molecular Physical Chemistry from the Université de Strasbourg (France) for his research on liquid crystals. He undertook postdoctoral fellowships at Université Laval (Canada), specializing in polymer and liquid crystal science, and at the University of Groningen (Netherlands), focusing on polymer scattering. 

University: Carnegie Mellon University

Position: Carl and Amy Jones Professor in Interdisciplinary Science, Department of Chemistry

Research Area: Theory & Computational, Machine Learning, Experiment Automation, AI

Solutions Used: BIOVIA Materials Studio, BIOVIA Pipeline Pilot, BIOVIA Discovery Studio, BIOVIA COSMOsuite

Brief Bio: Olexandr Isayev’s lab has pioneered the application of molecular simulations and artificial intelligence (AI) to complex chemical problems. Notably, his team has developed highly accurate machine learning (ML) models that replicate quantum mechanical calculations at a fraction of the computational cost. Dr. Isayev also advances generative AI (GenAI) approaches for molecular design, achieving successes in creating novel inhibitors for key protein targets such as kinases, proteases, and GPCRs. His work demonstrates that trained AI systems can emulate—and even exceed—the decision-making capabilities of expert chemists.

Currently, his lab is building an integrated ML-guided molecular discovery platform using CMU's Cloud Lab, fusing AutoML, reinforcement learning, and automated synthesis. Looking ahead, Dr. Isayev aims to push the boundaries of chemical AI, driving the emergence of autonomous "Chemical Intelligence" capable of expert-level reasoning, inference, and experimental planning.

University: Northeastern University, USA

Position: Professor, Department of Chemical Engineering

Research Area: Design and manipulation of molecular/materials chemistry and structure for new property discovery, high performance computing, quantum chemistry, statistical mechanics, polymer physics, materials and biomolecular engineering

Solutions Used: BIOVIA Materials Studio, BIOVIA COSMOsuite

Brief Bio: Steve Lustig joined the Department of Chemical Engineering at Northeastern University as an associate professor with tenure in September 2016. Before moving to Boston, he was an adjunct professor at the University of Delaware in the Department of Chemical and Biomolecular Engineering and the Department of Materials Science and Engineering, where he taught statistical thermodynamics, polymer physics and green engineering for 8 years. He was a principal investigator at the DuPont Central Research & Development laboratories at Experimental Station in Wilmington, Delaware for 26 years.

In 2013 he was awarded the AIChE Industrial Research & Development Institute Award for his research and development work at DuPont where he received 9 corporate achievement awards. He is a Fellow of the Royal Society of Chemistry and a Senior Member of the National Academy of Inventors. He enjoys sailing with his family and welding metal sculpture.

University: University of Tokyo

Position: Professor

Research Area: Materials Science, Materials Informatics

Solutions Used: BIOVIA Materials Studio

Brief Bio: Teruyasu Mizoguchi studied materials science at Kyoto University and obtained PhD in 2002. He was a postdoctoral fellow at Kyoto University, the University of Tokyo, and Lawrence Berkeley National Laboratory.

He became a research assistant and an assistant professor in School of Engineering, the University of Tokyo, and moved to the present institute in 2009 as an associated professor, and became professor in 2019.

University: University of Regensburg, Germany

Position: Professor, Head of the Institute of Physical and Theoretical Chemistry and Chair of the Department of Physical Chemistry II

Research Area: Characterization, conception and practical application of complex nano-structured liquids

Solutions Used: BIOVIA COSMOsuite

Brief Bio: Since 1997 Professor Kunz is holder of the chair of physical and theoretical chemistry (“Solution Chemistry”) at Regensburg University. In his lab two other professors (Prof. H. Motschmann and Prof.D. Horinek) and three assistant professors (Dr. R. Buchner, Dr. R. Müller and Dr. R. Neueder) have permanent positions. Currently more than 20 PhD students, and more than 10 undergraduate (master) students are working in the labs of the chair.

Prof. Kunz and his group are interested in the characterization, conception and practical

application of complex nano-structured liquids and their interfaces, with a special emphasize in Green Chemistry. The six currently employed professors at the chair have complementary research interests, but all in the field of solution chemistry. Together, they currently are considered as the world’s leading group in this field.

University: Uppsala University

Position: Professor Emerita

Research Area: Chemical surface and interface reactions at the atomic level

Solutions Used: BIOVIA Materials Studio

Brief Bio: Karin Larsson is studying theoretically the prerequisites for the chemical vapor deposition (CVD) of cubic BN (c-BN). She is looking for the optimal growth temperature, substrate, and gaseous precursors for a gentle growth of phase-pure c-BN at lower temperatures without the need for bombarding ions. This is not yet experimentally feasible. Instead, a mixture of c-BN phases will be formed.

Karin is studying the possibility to use diamond for the reduction of CO2 from the environment. More specifically, she is theoretically studying the combined effect of doping and surface modification (e.g., surface termination) on the reduction of CO2. She is also studying the possibility to use intercalated SiC/graphene surfaces for the reduction of CO2 from the environment. More specifically, I am studying the effect of a series of intercalated metals for this purpose.

Institution: CCDC – The Cambridge Crystallographic Data Centre

Position: Application Scientist

Research Area: Computer-aided Drug Design, Molecular Docking

Solutions Used: BIOVIA Discovery Studio, BIOVIA Materials Studio, BIOVIA Pipeline Pilot

Brief Bio: Shalini Jubilant, Ph.D. is a computational chemist with over a decade of experience in structure- and ligand-based drug design. Her expertise spans molecular docking, computer-aided drug design (CADD), and molecular dynamics.

Dr. Jubilant earned her Ph.D. in Computational Chemistry from Gyeongsang National University (2009–2013), where she led research on molecular dynamics simulations and mentored graduate students. She holds an M.S. in Organic Chemistry from Vellore Institute of Technology (2005–2007). Her postdoctoral research includes positions at the Karlsruhe Institute of Technology, the University of Illinois at Urbana-Champaign, and Jackson State University, where she worked on diverse projects in computational drug design and structural biology.

Institution: Leibniz-Forschungsinstitut für Molekulare Pharmakologie (FMP)

Position: Head of the Structural Chemistry and Computational Biophysics Research Unit

Research Area: Structural Chemistry and Computational Biophysics

Solutions Used: BIOVIA Discovery Studio, BIOVIA Pipeline Pilot

Brief Bio: Han Sun studied chemistry in Nankai University in China and the University of Göttingen in Germany. She received her PhD from the Max Planck Institute for Biophysical Chemistry in 2013, where she subsequently worked as a postdoctoral fellow in two different research groups. Since 2017, she has been at the Leibniz Research Institute for Molecular Pharmacology, initially as a project leader, and since 2020 as the head of the Structural Chemistry and Computational Biophysics research unit.

Professor Dr. Han Sun’s research focuses on understanding membrane transport mechanisms at the atomistic scale and rationally designing tool compounds for pharmacological intervention. On the theoretical side, her group develops and applies advanced molecular modeling techniques, state-of-the-art molecular dynamics (MD), quantum mechanics/molecular mechanics (QM/MM) simulations, and machine learning. Experimentally, they develop novel solution NMR-based methods to probe the conformational dynamics and molecular interactions of both organic molecules and biomolecules.

University: University of York

Position: EPSRC Research Software Engineering Fellow, School of Physics, Engineering and Technology

Research Area: Computational Physics and Research Software Development

Solutions Used: BIOVIA Pipeline Pilot, BIOVIA Discovery Studio

Brief Bio: Dr. Phil Hasnip is a specialist in computational physics and research software development, he focuses on advancing first-principles materials modelling and enabling high-performance scientific computing.

Dr. Hasnip holds a Ph.D. in Physics from the University of Cambridge (2001), along with a Diploma in Computer Science (1996) and an MA (1995) from the same institution. He is a key contributor to the development and teaching of the CASTEP software package, leading both the annual CASTEP Training Workshop and the biennial Advanced CASTEP Developer Workshop.

He also contributes to national training initiatives such as the HPC Autumn Academy, helping equip researchers with the computational skills needed for modern scientific challenges.

Institution: MrCOSMO Consulting

Position: Consultant

Research Area: Computational Chemistry

Solutions Used: BIOVIA COSMOsuite

Brief Bio: Dr. Andreas Klamt is a renowned expert in computational chemistry, with decades of experience spanning academia, industry, and software development. He is the creator of the COSMO-RS method—a widely used approach for predicting thermodynamic properties of liquids—and has made foundational contributions to solvation modeling and fluid phase thermodynamics.

Dr. Klamt earned his diploma in Theoretical Solid-State Physics from the University of Göttingen (1979–1984) and completed his Ph.D. on hydrogen in metals at the Max Planck Institute for Metal Research and the University of Stuttgart. He began his career at Bayer, where he eventually led the Computational Chemistry division.

In 1999, he founded COSMOlogic, a company dedicated to developing advanced tools for molecular property prediction. He served as CEO for over two decades until the company was acquired by Dassault Systèmes.