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Peter Bolhuis

 

Peter Bolhuis is the director of the Van 't Hoff Institute for Molecular Sciences (HIMS). He is Professor Simulation of Biomolecular and Soft Matter Systems. His research is at the intersection of (bio) physical chemistry and statistical mechanics.

 

ABSTRACT

Many important chemical processes are activated, such as chemical reactions, biomolecular isomerization and nucleation phenomena. The high barriers involved make the process a rare but important event, determining kinetic rate constants as well as the mechanism. The study of rare events has always been a focal point in the field of molecular simulation, with most invented techniques relying on the identification of a coordinate that describes the progress of the transition. However, in complex molecular systems the a priori definition of a proper reaction coordinate is often impossible, constituting the heart of the rare event problem. Transition path sampling avoids this problem by focusing on dynamical pathways undergoing the activated event, providing the reaction coordinate as a result, that is extracted from the simulated transition pathways. Path sampling has elucidated the dynamics of important molecular processes, including electron transfer, biomolecular proton transfer, protein folding as well as nucleation events.  The development of the OpenPathSampling framework has enabled easy and flexible use and implementation of novel path sampling algorithms on large systems.

In this presentation, I will give a brief overview of recent developments and discuss case studies on protein dissociation, DNA base pair rolling, and polymorph selection in methane hydrate nucleation. For the later we have explored novel machine learning approaches to investigate reaction coordinates.

BIO

Affiliation

Van 't Hoff Institute for Molecular Sciences (HIMS)/ University of Amsterdam.

Research tracks

Fundamentals and Methods of Chemistry

More information

 

Scientific research done in the Computational Chemistry and Physics group

Keynote speaker

Wednesday 11 December

13:50 - 14:20h

Modelling activation barriers in complex molecular systems without knowledge of reaction coordinates

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CHAINS 2019 is organised by NWO Domain Science with the support of partners Holland Chemistry and KNCV