A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations
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Supramolecular nanostructures with tunable dimensionalities are fabricated by deposition of benzene carboxylic acids on the Cu(110) surface. By tailoring the number and position of the functional moieties, the structure of the final molecular assemblies ca ...
One of the major challenges in the area of novel drug delivery systems (NDDSs) is finding distinguished ligands for specific receptors represented by many cancer cells in order to enhance their cancer homing efficacy. Exosomes, the so-called natural nanoca ...
We present a novel approach to remesh a surface into an isotropic triangular or quad-dominant mesh using a unified local smoothing operator that optimizes both the edge orientations and vertex positions in the output mesh. Our algorithm produces meshes wit ...
Data reporting on structure and dynamics of cellular constituents are growing with increasing pace enabling, as never before, the understanding of fine mechanistic aspects of biological systems and providing the possibility to affect them in controlled way ...
We use Molecular Dynamics and Monte Carlo simulations to examine molecular transport phenomena in nanochannels, explaining four orders of magnitude difference in wheat germ agglutinin (WGA) protein diffusion rates observed by fluorescence correlation spect ...
We present a new generation of coarse-grained (CG) potentials that account for a simplified electrostatic description of soluble proteins. The treatment of permanent electrostatic dipoles of the backbone and polar side-chains allows to simulate proteins, p ...
An integrated computational approach built on quantum mechanical (QM) methods, purposely tailored inter-and intra-molecular force fields and continuum solvent models combined with time-independent and timedependent schemes to account for nuclear motion eff ...
Impurities are known to have a significant impact on materials properties. In particular, the presence of impurities can change mechanical properties and stabilize the microstructure by reducing grain growth and recrystallization processes. In the past ato ...
In this work, molecular simulations were performed to evaluate the separation performance of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO2/N2, CO2/CH 4, and CH4/N2 mixtures. To do this, we first identified a suitable force ...
Boosted by the technological advances in experimental techniques, cellular biology is nowadays facing the need for quantitative approaches in order to rationalize the huge amount of collected data. A particularly succesfull theoretical framework is provide ...