Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach

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Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

The unique properties of water are critical for life. Water molecules have been reported to hydrate cations and anions asymmetrically in bulk water, being a key element in the balance of biochemical interactions. We show here that this behavior extends to ...

Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally excited electrons, that i ...

An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 ...

Genome duplication, transcription, and translation are among many crucial cellular processes that need to be performed with high fidelity. However, those extremely low error rates cannot be explained with simple equilibrium thermodynamic considerations. Th ...

The geometry of biomolecules isolated in the gas phaseusuallydiffers substantially from their native structures in aqueous solution,which are the only ones truly relevant to life science. To connectthe high resolution of cold ion spectroscopy that can be a ...

Thin beams made of magnetorheological elastomers embedded with hard-magnetic particles (hard-MREs) are capable of large deflections under an applied magnetic field. We propose a comprehensive framework, comprising a beam model and 3D finite element modelin ...

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We consider the problem of nonparametric estimation of the drift and diffusion coefficients of a Stochastic Differential Equation (SDE), based on n independent replicates {Xi(t) : t is an element of [0 , 1]}13 d B(t), where alpha is an element of {0 , 1} a ...

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

The Internodes method is a general purpose method to deal with non-conforming discretizations of partial differential equations on 2D and 3D regions partitioned into disjoint subdomains. In this paper we are interested in measuring how much the Internodes ...

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Here we present a method to extract thermodynamic quantities for nanoparticle dispersions in solvents. The method is based on the study of tomograms obtained from cryogenic electron tomography (cryoET). The approach is demonstrated for gold nanoparticles ( ...

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

Gossip algorithms and their accelerated versions have been studied exclusively in discrete time on graphs. In this work, we take a different approach and consider the scaling limit of gossip algorithms in both large graphs and large number of iterations. T ...

This paper deals with a new analytical model for microfluidic passive mixers. Two common approaches already exist for such a purpose. On the one hand, the resolution of the advection-diffusion-reaction equation (ADRE) is the first one and the closest to ph ...

Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...

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Dispersion of objects in a fluid phase can be classified as solutions (Gibbs free energy of mixing, Delta G(mix) < 0) or suspensions (Delta G(mix) > 0) depending on their thermodynamic stability. Small objects tend to form solutions, larger ones suspension ...

Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach

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Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Liposomes and Lipid Droplets Display a Reversal of Charge-Induced Hydration Asymmetry

Predicting hot-electron free energies from ground-state data

Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

Individual and combined benefits of different nonequilibrium proofreading mechanisms

Revealing the Structure of Tryptophan in Microhydrated Complexes by Cold Ion Spectroscopy

A comprehensive framework for hard-magnetic beams: Reduced-order theory, 3D simulations, and experiments

Spectral Coarse Spaces for the Substructured Parallel Schwarz Method

Low-Rank Tensor Methods for High-Dimensional Problems

Nonparametric estimation for SDE with sparsely sampled paths: An FDA perspective

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Conservation of Forces and Total Work at the Interface Using the Internodes Method

Stabilized isogeometric discretizations on trimmed and union geometries, and weak imposition of the boundary conditions for the Darcy flow

Cryogenic electron tomography to determine thermodynamic quantities for nanoparticle dispersions

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Acceleration of gossip algorithms through the Euler-Poisson-Darboux Equation

Analytic modelling of passive microfluidic mixers

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Repair or Degrade: the Thermodynamic Dilemma of Cellular Protein Quality-Control

Experimental Method to Distinguish between a Solution and a Suspension