Vicent Moliner is a Full Professor at Universitat Jaume I (UJI) in Castelló, Spain, where he leads the Computational Biochemistry research group (RG9) at the Institute of Advanced Materials (INAM). His work bridges theoretical chemistry and biological applications, developing computational methods to understand enzyme catalysis and applying these insights to biocatalyst design and drug discovery. Principal Investigator at INAM Full Professor at Universitat Jaume I Leader of BioComp research group Recipient of Excellence in Research Award from Spanish Royal Society of Chemistry (2019) Professor Moliner's research focuses on the development and application of Quantum Mechanics/Molecular Mechanics (QM/MM) methods to study enzymatic reactions. His group has pioneered computational approaches for characterizing transition states in large biomolecular systems and has made significant contributions to understanding enzyme catalysis at the atomic level. His work spans fundamental enzymology, computational drug design against targets like SARS-CoV-2 main protease, and engineering enzymes for plastic degradation and biocatalytic applications. The recent publications reveal a strong trend toward applying computational methods to pressing biomedical and environmental challenges. His group has made substantial contributions to understanding SARS-CoV-2 mechanisms, designing inhibitors against viral proteins, and developing computational approaches for enzymatic plastic degradation. The work combines advanced QM/MM simulations with experimental validation, demonstrating the power of computational biochemistry in addressing real-world problems. Excellence in Research Award from Spanish Royal Society of Chemistry (2019) David Parkin Visiting Professor at University of Bath Member of editorial boards for Arch. Biochem. Biophys. and Int. J. Mol. Sci. Co-editor of book 'Simulating Enzyme Reactivity' published by British Royal Society of Chemistry Professor Moliner has co-supervised 12 doctoral theses and is currently co-directing 4 more. His research has been supported by numerous national and international projects, including 8 national and 3 international projects in the last 5 years (serving as PI in 7 of them). He has organized four international congresses and has been invited to speak at numerous conferences worldwide. His group, BioComp, maintains active collaborations with both theoretical and experimental researchers across multiple disciplines. The BioComp group at Universitat Jaume I operates at the intersection of computational chemistry and biochemistry, maintaining strong connections with experimental groups to validate computational predictions. The group has developed specialized computational tools like the GRACE program for transition state characterization in enzymatic systems. Their work environment combines theoretical development with practical applications in drug design and biocatalysis.
