D&D1 - Organic Crystals

Molecular materials, e.g. those formed by pharmaceutical compounds, pose formidable modeling challenges.  This D&D project has developed, demonstrated, and distributed breakthrough simulation techniques, powered by accurate quantum calculations, advanced statistical sampling and machine learning, to address these challenges, increasing the predictive power of simulations and bringing together computation and experiments.


The project D&D1 — Understanding Complex Molecular Crystals: Structures and Properties — unites the expertise of several groups within the MARVEL collaboration, and leverages some of the outcomes of the development work of phase I, to bring about a new level of understanding of molecular crystals. By combining physics-based and data-driven modeling this project is demonstrating how larger and more flexible compounds, such as those that make up a large fraction of last-generation drugs, can be modeled with high accuracy, describing their stability and their properties in a way that complements and augments experimental investigations.


The project is led by Michele Ceriotti.

Group Leaders

Michele Ceriotti
Project leader
EPFL, Lausanne
Clémence Corminboeuf
Group leader
EPFL, Lausanne
Lyndon Emsley
Group leader
EPFL, Lausanne
Stefan Goedecker
Group leader
UniBas, Basel
Michele Parrinello
Group leader
USI, Lugano
Sereina Riniker
Group leader
ETHZ, Zurich

Members

Luigi Bonati
PhD student, D&D1
USI, Lugano
Deb Sankar De
Postdoc, D&D1
UniBas, Basel
Alberto Fabrizio
PhD student, D&D1
EPFL, Lausanne
Federico Giberti
Postdoc, D&D1
EPFL, Lausanne
Andrea Grisafi
PhD student, D&D1
EPFL, Lausanne
Tarak Karmakar
Postdoc, D&D1
USI, Lugano
Postdoc, D&D1
EPFL, Lausanne
Michele Invernizzi
PhD student, D&D1
USI, Lugano
Kun-Han Lin
PhD student, D&D1
EPFL, Lausanne
Félix Musil
PhD student, D&D1
EPFL, Lausanne
Behnam Parsaeifard
PhD student, D&D1
UniBas, Basel
Jonas Finkler
PhD student, D&D1
UniBas, Basel
Andris Gulans
Senior researcher, D&D1
UniBas, Basel
Marco Krummenacher
PhD student, D&D1
UniBas, Basel
Manuel Cordova
PhD student, D&D1
EPFL, Lausanne
Moritz Thürlemann
PhD student, D&D1
ETHZ, Zürich
Venkat Kapil
PhD student, D&D1
EPFL, Lausanne