Peter Bolhuis (Van 't Hoff Institute for Molecular Sciences, University of Amsterdam) and his group at the Amsterdam Center for Multiscale Modeling bring to the ANION consortium state-of-the-art expertise in hierarchical multiscale modeling, which lies at the heart of the ANION approach to nanoscale electrochemical reactivity. Besides applications in protein folding, protein binding and kinetics of biochemical networks, and structure and dynamics of the protein hydration layers, Bolhuis’ research also aims at developing novel simulation methodologies for studying complex molecular systems. Having pioneered the path sampling methodology for the study of rare events, he made great improvements on this technology, which allows both efficient sampling of rare paths and the analysis thereof. More broadly speaking, within the computational chemistry sub-department there is a strong effort focusing on the development and application of advanced Monte Carlo and molecular dynamics methods to understand and predict material properties and chemical processes. In the area of aqueous chemistry, this research effort addresses the role of solvents in chemical systems using first-principle molecular dynamics, on an atomistic level. Other relevant research efforts include application of multiscale modelling techniques to simulate complex chemical processes, and focuses on how electron transfer (and coupled proton transfer) is highly influenced by the environment, solvent fluctuations and confinement.
Bolhuis has been advisor (promotor) of 14 successfully defended PhD theses. Eight former students and postdocs hold academic positions, two of which are full professor. His work has been recognized by the awarding of the FOM Springplank grant (2002), and the NWO-Vidi (2004) and Vici (2009) grants. In 2017 he was the Lennard Jones visiting professor at the Chemistry Department, University of Cambridge, UK. His international leadership role and visibility can be judged from the many workshops and conferences that he co-organized. Peter Bolhuis has served as Scientific Director of the van ‘t Hoff Institute from 2019 to 2021 and currently serves as Director of the Amsterdam Center for Multiscale Modeling. Over the last five years Bolhuis been active in industrial collaborative projects within the Computational Science for Energy Research program (Shell) as well as a NanoNext project together with Danone and Unilever on the effects of co-solutes on protein conformation in aqueous solutions.