Pushing the frontiers of first-principles based computer simulations of chemical and biological systems.
The Laboratory of Computational Chemistry and Biochemistry is active in the development and application of first-principles based simulations of complex chemical and biochemical phenomena. Here, we review some of our recent efforts in extending these methods to larger systems, longer time scales and increased accuracies. Their versatility is illustrated with a diverse range of applications, ranging from the determination of the gas phase structure of the cyclic decapeptide gramicidin S, to the study of G protein coupled receptors, the interaction of transition metal based anti-cancer agents with protein targets, the mechanism of action of DNA repair enzymes, the role of metal ions in neurodegenerative diseases and the computational design of dye-sensitized solar cells. Many of these projects are done in collaboration with experimental groups from the Institute of Chemical Sciences and Engineering (ISIC) at the EPFL.
Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne EPFL, CH-1015 Lausanne.
Elizabeth
E
Brunk
Negar
N
Ashari
Prashanth
P
Athri
Pablo
P
Campomanes
F Franco
FF
de Carvalho
Basile F E
BF
Curchod
Polydefkis
P
Diamantis
Manuel
M
Doemer
Julian
J
Garrec
Andrey
A
Laktionov
Marco
M
Micciarelli
Marilisa
M
Neri
Giulia
G
Palermo
Thomas J
TJ
Penfold
Stefano
S
Vanni
Ivano
I
Tavernelli
Ursula
U
Rothlisberger
D019295:Computational Biology / Q000379:methods* / Q000639:trends*; D015195:Drug Design; D008956:Models, Chemical; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation / Q000639:trends*; D011487:Protein Conformation