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The temp. dependence of NMR relaxation rates was investigated for the backbone of 15N/13C labeled human ubiquitin in the temp. range of 20-50 DegC. The 15N autorelaxation rates give evidence that the potential energy functions for 15N-HN bonds are not quad ...
The temp. dependence of NMR relaxation rates was investigated for the backbone of 15N/13C labeled human ubiquitin in the temp. range of 20-50 DegC. The 15N autorelaxation rates give evidence that the potential energy functions for 15N-HN bonds are not quad ...
The authors present a hybrid Car-Parrinello quantum mech./mol. mech. (QM/MM) approach that is capable of treating the dynamics of mol. systems in electronically excited states in complex environments. The potential energy surface in the excited state is de ...
A new potential energy surface and dipole moment surface were constructed for BrHI- by a 3-D spline interpolation of ab initio data at the MRCI/aVQZ level of theory and basis set, with ECP's for the halogens. "Exact"vibrational calcns. were performed on th ...
Proteins have a complex free-energy landscape because of their rich topol. and the nature of their nonbonded interaction potential. This has important consequences because the roughness of the landscape affects the ease with which a chain folds and also de ...
We investigate at the atomic scale the oxygen diffusion process occurring during silicon oxidation. First, we address the energetics of several oxygen species in the oxide using density-functional calculations. Our results support the interstitial O-2 mole ...
We report state resolved sticking coefficients for highly vibrationally excited CH4 on Ni(100) at well-defined kinetic energies in the range of 12-72 kJ/mol. Incident methane molecules are prepared by pulsed laser radiation in single rovibrational levels o ...
An atomic-scale description is provided for the long-range oxygen migration through the disordered SiO2 oxide during silicon oxidation. First-principles calculations, classical molecular dynamics, and Monte Carlo simulations are used in sequence to span th ...
The ab initio mol. dynamics method is extended to treat exchange of electrons between mols. and a reservoir at fixed chem. potential. The method is based on a rigorously grand-canonical d. functional approach using sep. potential energy surfaces for each o ...
We present a novel method, canonical adiabatic free energy sampling (CAFES) that allows for the efficient exploration of the free energy surface of a subsystem (S) embedded in an environment (E) using mol. dynamics simulations. The dynamics of S is decoupl ...
