Multiscale Models for Complex Chemical Systems
Martin Karplus, Michael Levitt & Arieh Warshel
About This Prize
The 2013 Nobel Prize in Chemistry was awarded to Martin Karplus, Michael Levitt, and Arieh Warshel “for the development of multiscale models for complex chemical systems.” Their pioneering work created computational methods that combine quantum mechanics with classical Newtonian physics, enabling computer simulations of large molecular systems like proteins. These QM/MM (quantum mechanics/molecular mechanics) approaches revolutionized computational chemistry and allowed scientists to model chemical reactions in biological environments for the first time.
Martin Karplus
“Computer Simulations of Biological Functions”
Michael Levitt
“Birth & Future of Multi-Scale Modeling of Biological Macromolecules”
Arieh Warshel
“Development of Multiscale Models for Complex Chemical Systems”
Key Concepts
- • QM/MM Methods: Combining quantum mechanical accuracy for the reactive center with molecular mechanics for the surrounding environment
- • Molecular Dynamics: Simulating the time evolution of atomic positions to study protein folding and enzyme catalysis
- • Force Fields: Parameterized potential energy functions (CHARMM, AMBER) for efficient biomolecular simulations
- • Enzyme Catalysis: Understanding how enzymes accelerate reactions through electrostatic stabilization of transition states