000170025 001__ 170025
000170025 005__ 20180913060846.0
000170025 0247_ $$2doi$$a10.2533/chimia.2011.667
000170025 02470 $$2ISI$$a000295811300010
000170025 037__ $$aARTICLE
000170025 245__ $$aPushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems
000170025 269__ $$a2011
000170025 260__ $$c2011
000170025 336__ $$aJournal Articles
000170025 520__ $$aThe 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.
000170025 6531_ $$aAnti-cancer
000170025 6531_ $$aDNA repair
000170025 6531_ $$aExcited states
000170025 6531_ $$aFirst-principles molecular dynamics
000170025 6531_ $$aForce matching
000170025 6531_ $$aGpcr
000170025 6531_ $$aGramicidin
000170025 6531_ $$aNonadiabatic dynamics
000170025 6531_ $$aPrion
000170025 6531_ $$aQM/MM simulations
000170025 6531_ $$aSolar cells
000170025 6531_ $$aTime-dependent density functional theory
000170025 6531_ $$aDensity-Functional Theory
000170025 6531_ $$aMolecular-Dynamics Simulations
000170025 6531_ $$aProtein-Coupled Receptor
000170025 6531_ $$aAlzheimers-Disease
000170025 6531_ $$aQm/Mm Simulations
000170025 6531_ $$aGramicidin-S
000170025 6531_ $$aRepair
000170025 6531_ $$aDna
000170025 6531_ $$aBiomolecules
000170025 6531_ $$aComplexes
000170025 700__ $$0242794$$aBrunk, Elizabeth$$g188106
000170025 700__ $$0245413$$aAshari, Negar$$g195114
000170025 700__ $$aAthri, Prashanth
000170025 700__ $$0242797$$aCampomanes, Pablo$$g182406
000170025 700__ $$ade Carvalho, F. Franco
000170025 700__ $$0242796$$aCurchod, Basile F. E.$$g167367
000170025 700__ $$0242072$$aDiamantis, Polydefkis$$g195648
000170025 700__ $$0242792$$aDoemer, Manuel$$g188574
000170025 700__ $$0242793$$aGarrec, Julian$$g190008
000170025 700__ $$0242798$$aLaktionov, Andrey$$g193943
000170025 700__ $$aMicciarelli, Marco
000170025 700__ $$0242799$$aNeri, Marilisa$$g177337
000170025 700__ $$0246063$$aPalermo, Giulia$$g212941
000170025 700__ $$0243852$$aPenfold, Thomas J.$$g202254
000170025 700__ $$0242795$$aVanni, Stefano$$g182861
000170025 700__ $$0240258$$aTavernelli, Ivano$$g153498
000170025 700__ $$0241350$$aRothlisberger, Ursula$$g150117
000170025 773__ $$j65$$q667-671$$tChimia
000170025 909C0 $$0252093$$pLCBC$$xU2
000170025 909CO $$ooai:infoscience.tind.io:170025$$pSB$$particle
000170025 917Z8 $$x167367
000170025 937__ $$aEPFL-ARTICLE-170025
000170025 973__ $$aEPFL$$rREVIEWED$$sPUBLISHED
000170025 980__ $$aARTICLE