Dan Mendels

Computational molecular and materials engineering

Enhanced sampling of molecular dynamics simulations

Statistical thermodynamics

Artificial intelligence for molecular and materials engineering

The computational molecular engineering (CME) group focuses on developing and applying computational tools for molecular and materials’ design. We are driven by intellectual curiosity and a desire to generate new scientific understanding and to contribute to the development of new technologies for the benefit of society.

Using molecular dynamics and Monte Carlo simulations, we study systems with the prime objective of mapping and understanding their structure-dynamics-function relationships. To achieve these goals, we employ and develop Physics- and Chemistry-based tools and Artificial Intelligence.

To apply our methodology in the real world, we collaborate with experimental and industrial partners. Projects of current interest lie within the fields of drug and protein design, smart structural materials, polymer design, and next generation solar cells and batteries.

We are currently seeking highly motivated and talented individuals with a background in Chemical Engineering/Physics/Chemistry/Materials Science/Computer-science and/or other related disciplines for M.Sc., PhD., postdoc and undergraduate positions. For more information, please contact Dr. Mendels at: danmendels@technion.ac.il

Systematic Modification of Functionality in Disordered Elastic Networks Through Free Energy Surface Tailoring
Dan Mendels, Fabian Byléhn, Timothy W. Sirk, Juan J. de Pablo
https://arxiv.org/abs/2207.03861

Collective Variables for Free Energy Surface Tailoring: Understanding and Modifying Functionality in Systems Dominated by Rare Events
Dan Mendels and Juan J. de Pablo
https://pubs.acs.org/doi/10.1021/acs.jpclett.2c00317

Collective Variables from Local Fluctuations
Dan Mendels, GiovanniMaria Piccini, and Michele Parrinello
https://pubs.acs.org/doi/10.1021/acs.jpclett.8b00733
Folding a small protein using harmonic linear discriminant analysis
Dan Mendels, Giovannimaria Piccini, Z. Faidon Brotzakis, Yi I. Yang, and Michele Parrinello
https://aip.scitation.org/doi/10.1063/1.5053566

Searching for Entropically Stabilized Phases: The Case of Silver Iodide
Dan Mendels, James McCarty, Pablo M. Piaggi, and Michele Parrinello
https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b11002

Thermoelectricity in disordered organic semiconductors under the premise of the Gaussian disorder model and its variants
Dan Mendels and Nir Tessler
https://pubs.acs.org/doi/full/10.1021/jz5016058