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The structural and thermodn. properties of a 6-residue β-peptide I that was designed to form a hairpin conformation have been studied by NMR spectroscopy and mol. dynamics simulation in methanol soln. The predicted hairpin would be characterized by a 10-me ...
A biomimetic four-helix bundle with a binuclear active site (DF1), bearing Zn, Mn or Fe as transition metals, has been synthesized and characterized. The carboxylate bridged binuclear motif of DF1 resembles the active site of numerous binuclear enzymes, su ...
A review with 184 refs. The authors review the principles of the Car-Parrinello method for ab initio mol. dynamics (AIMD) simulations by first outlining the foundations of the method based on d. functional theory, plane wave basis sets and pseudopotentials ...
We report on structural dynamics in simple van der Waals solids (Ar, Ne, and H2), as driven by the excitation of an impurity (NO) Rydberg state. The resulting charge redistribution induces a local radial deformation of the medium ("bubble" formation). Th ...
A new nonlinear model is proposed for describing the rela-tionship between the relevant inputs and outputs of a DC-magnetron sputtering system used in a manufacturing line for digital-compact discs and analogous optical data-storage devices. It is shown th ...
A review with 348 refs. In 1985, Car and Parrinello published a seminal article on an "Unified approach for mol. dynamics and d. functional theory". This paper established a basis for parameter-free mol. dynamics simulations in which all the interactions a ...
The switching kinetics in ferroelectric thin films has been intensively studied during the past decade. It is widely accepted that this kinetics is basically governed by the dynamics of domain coalescence (the Kolmogorov-Avrami-Ishibashi model). This concl ...
Excitation of the A(3ss) Rydberg state of NO leads to an extensive rearrangement of the environment, which was studied by classical mol. dynamics simulations and normal mode anal., using pair potentials from the literature. The medium response is independe ...
A biomimetic four-helix bundle with a binuclear active site (DF1), bearing Zn, Mn or Fe as transition metals, has been synthesized and characterized. The carboxylate bridged binuclear motif of DF1 resembles the active site of numerous binuclear enzymes, su ...
The authors present mol. dynamics simulations of the absorption spectra of the Hg2 mol. in solid Ne, Ar, and Xe. The simulations were performed using classical mol. dynamics (MD) and a diat.-in-mols. (DIM) treatment of the mixing of the different states of ...
