First-order coil-globule transition driven by vibrational entropy
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
Various aspects of the built environment have important effects on ecology. Providing suitable metrics for the built forms so as to quantify and model their internal relations and external ecological footprints, however, remains a challenge. Here we provid ...
The coil to globule transition is a fundamental phenomenon in the physics of macro-molecules by reason of the multiplicity of arrangements of their conformation. Such conformational freedom is the main source of entropy in the molecule and is the main oppo ...
We study the thermodynamics of cubic Ti1-xAlxN using a unified cluster expansion approach for the alloy problem. The purely configurational part of the alloy Hamiltonian is expanded in terms of concentration- and volume-dependent effective cluster interact ...
In this paper we analyze the vibrational spectra of a large ensemble of non-homologous protein structures by means of a novel tool, that we coin Hierarchical Network Model (HNM). Our coarse-grained scheme accounts for the intrinsic heterogeneity of force c ...
An approximate relation between the vibrational entropy and the mean square displacement of the particles is derived. Using observations of the short-time dynamics in liquids of various fragility, it is argued that (i) if the crystal entropy is significant ...
We characterize a novel orthorhombic phase (gamma) of NaAlH4, discovered using first-principles molecular dynamics, and discuss its relevance to the dehydrogenation mechanism. This phase is close in energy to the known low-temperature structure and becomes ...
The purpose of this study is to investigate the modes of vibration of the self-interstitial atoms and the vacancy in bcc iron and to estimate how the vibrational properties can affect the stability of these defects. The phonon density of states of the vaca ...
We discuss the static and dynamical properties of a model of short range attractive colloidal systems. Our model is a binary mixture of particles interacting with a modified Lennard-Jones potential that we simulated by molecular dynamics. As previously fou ...
In this article, a formal expression for the conformational entropy of a bond vector in a protein is derived using the networks of coupled rotators model for the description of internal dynamics. Analytical relationships between NMR order parameters and co ...
Molecular dynamics (MD) simulations have increasingly contributed to the understanding of biomolecular processes, allowing for predictions of thermodynamic and structural properties. Unfortunately, the holy grail of protein structure prediction was soon fo ...
