Background: The variational Free Energy Principle (FEP) establishes that a neural system minimizes a free energy function of their internal state through environmental sensing entailing beliefs about hidden states in their ...

In this work we investigate possible approximations to the free energy and chemical potential of water within a Newton black film as a natural nanoconfinement. As a first step we explore the different approximations in a ...

Curvature-related processes are of major importance during protein-membrane interactions. The illusive simplicity of membrane reshaping masks a complex molecular process crucial for a wide range of biological functions ...

We introduce a two-dimensional version of the method called on-the-fly free energy parametrization (OTFP) to reconstruct free-energy surfaces using Molecular Dynamics simulations, which we name OTFP-2D. We first test the ...

We describe differences between the statistical behavior of two distinct systems by appeal to a new quantifier that we call a free-energies divergence. Using it, new perspectives arise with regards to a comparative analysis ...

The development of piezoelectric ceramics with high energy conversion efficiency is of decisive importance for the requirements of the advanced energy harvesting devices toward miniaturization and integration. Lead ...

A fast and accurate method to compute the total solvation free energies of proteins as a function of pH is presented. The method makes use of a combination of approaches, some of which have already appeared in the literature; ...

The Jarzynski equality is one of the most widely celebrated and scrutinized nonequilibrium work theorems, relating free energy to the external work performed in nonequilibrium transitions. In practice, the required ensemble ...

Although several kinds of energy generation systems have been investigated and introduced in Costa Rica, none were made on systems that use more than one energy source. The present work proposes a safety design of a hybrid ...

The calculation of free energy profiles is central in understanding differential enzymatic activity, for instance, involving chemical reactions that require QM-MM tools, ligand migration, and conformational rearrangements ...