Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
We propose a definition for the dipole of an individual molecule in a molecular solid or fluid. This problem is currently dealt with by partitioning-according to some prescription-the continuous electron density of the condensed phase. Instead, here we foc ...
Duocarmycins are a potent class of antitumor agents. Their activity arises by their covalent binding to adenine nucleobases of DNA. We use classical mol. dynamics and hybrid (QM/MM) Car-Parrinello mol. dynamics simulations to study non-covalent and covalen ...
Molecular dynamic calculations of pullout in multiwall carbon nanotubes (CNTs) demonstrate that inner walls with fractured ends have pullout forces similar to3-4 times larger than those for capped ends, due to deformation of the fractured end, quantitative ...
Mol. dynamics simulations at 298 K are used to study an aq. dissolved dye (eosin Y) adsorbed at the TiO2(1 1 0) surface to ext. static and dynamic information of solvation. Differences in the phys. behavior of the dye at the surface and in bulk H2O are com ...
The thesis presented here describes studies of ligand binding, function, and arrangement of ligand-gated ion channels in cell membranes. Fluorescence microscopy and the patch clamp technique are used to investigate the nicotinic acetylcholine receptor and ...
We characterize the transition structure at the Si(100)-SiO2 interface by addressing the inverse ion-scattering problem. We achieve sensitivity to Si displacements at the interface by carrying out ion-scattering measurements in the channeling geometry for ...
We first describe the three-dimensional extension of the molecular-dynamics models for granular media simulations. We then discuss the known energy dissipation problem occurring when simulating dense granular media with the usual molecular-dynamics forces ...
