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The Molecular Distance Geometry Problem (MDGP) is essential in structural biology, as it seeks to determine three-dimensional protein structures from partial interatomic distances. Its discretizable subclass (DMDGP) admits an exact…
In the course of evolution, proteins undergo important changes in their amino acid sequences, while their three-dimensional folded structure and their biological function remain remarkably conserved. Thanks to modern sequencing techniques,…
The characterization of protein-nanoparticle assemblies in solution remains a challenge. We demonstrate a technique based on a graphene microelectrode for structural-functional analysis of model systems composed of nanoparticles enclosed in…
Precision measurement of small separations between two atoms or molecules has been of interest since the early days of science. Here, we discuss a scheme which yields spatial information on a system of two identical atoms placed in a…
An all-atom model of proteins is used to show that the same sequence of amino acids can have many alternative structures, that are very distant from, and that can be as stable as, the corresponding native structure. Such alternative…
The advent of X-ray Free Electron Lasers promises the possibility to determine the structure of individual particles such as microcrystallites, viruses and biomolecules from single-shot diffraction snapshots obtained before the particle is…
We apply here the principle of affine symmetry to the nested fullerene cages (carbon onions) that arise in the context of carbon chemistry. Previous work on affine extensions of the icosahedral group has revealed a new organisational…
Unfolding, in the context of high-energy particle physics, refers to the process of removing detector distortions in experimental data. The resulting unfolded measurements are straightforward to use for direct comparisons between…
The asymmetry in the shapes of folded and unfolded states are probed using two parameters, one being a measure of the sphericity and the other that describes the shape. For the folded states, whose interiors are densely packed, the radii of…
Isomer search or molecule enumeration refers to the problem of finding all the isomers for a given molecule. Many classical search methods have been developed in order to tackle this problem. However, the availability of quantum computing…
This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time…
We demonstrate that structures made of light can be used to coherently control the motion of complex molecules. In particular, we show diffraction of the fullerenes C60 and C70 at a thin grating based on a standing light wave. We prove…
In this contribution a geometric approach to describe a rotating fullerene molecule with Ih symmetry is developed. We analyze the quantum dynamics of quasiparticles in continuum limit considering a description of fullerene in a spherical…
In this paper, we report a new boron nitride molecular structure called BN-nanobelt, an inorganic analog of (12) cyclophenacene synthesized in 2017. An extensive investigation using Density Functional Theory (DFT) and Quantum Molecular…
Similarity searching of molecular structure has been an important application in the Chemoinformatics, especially in drug discovery. Similarity searching is a common method used for identification of molecular structure. It involve three…
The basic problem of shape complementarity analysis appears fundamental to applications as diverse as mechanical design, assembly automation, robot motion planning, micro- and nano-fabrication, protein-ligand binding, and rational drug…
Observing the motion of the nuclear wavepackets during a molecular reaction, in both space and time, is crucial for understanding and controlling the outcome of photoinduced chemical reactions. We have imaged the motion of a vibrational…
In [3], algorithms to compute the density of the distance to a random variable uniformly distributed in (a) a ball, (b) a disk, (c) a line segment, or (d) a polygone were introduced. For case (d), the algorithm, based on Green's theorem,…
Since the first laboratory synthesis of C$_{60}$ in 1985, fullerene-related species have been proposed to interpret various astronomical features. After more than 25 years' efforts, several circumstellar and interstellar features have been…
We demonstrate a machine learning approach designed to extract hidden chemistry/physics to facilitate new materials discovery. In particular, we propose a novel method for learning latent knowledge from material structure data in which…