Search results for "force"

Experimental and theoretical study of stereoelectronic and H-bond control of reactivity in α- and β-methyl d-glucopyranoside ozonolysis

1998

Abstract The topography of the molecular electrostatic potential (MEP) of α and β anomers of methyl d -glucopyranosides has been used to analyze the reactivity of these species towards electrophilic attack and to complete the results we obtained during the ozonation reaction. Molecular mechanics (MM) and molecular dynamics (MD) simulations have been performed to screen the conformational space of α- and β-methyl d -glucopyranosides in order to determine the chair conformations which correspond to a global minimum energy conformation. Density Functional Theory (DFT) (Faststructure) and PM3 (semiempirical) calculations have been carried out to refine the geometries of the 4 C 1 and 1 C 4 chai…

Comparison of model potentials for molecular-dynamics simulations of silica.

2005

Structural, thermomechanical, and dynamic properties of pure silica SiO2 are calculated with three different model potentials, namely, the potential suggested by van Beest, Kramer, and van Santen (BKS) [Phys. Rev. Lett. 64, 1955 (1990)], the fluctuating-charge potential with a Morse stretch term for the short-range interactions proposed by Demiralp, Cagin, and Goddard (DCG)[Phys. Rev. Lett. 82, 1708 (1999)], and a polarizable force field proposed by Tangney and Scandolo (TS) [J. Chem. Phys. 117, 8898 (2002)]. The DCG potential had to be modified due to flaws in the original treatment. While BKS reproduces many thermomechanical properties of different polymorphs rather accurately, it also sh…

Vibrational Dynamics of Histamine Monocation in Solution: An Experimental (FT-IR, FT-Raman) and Theoretical (SCRF-DFT) Study

2000

spectra of histamine monocation in solution, based on the isotopic shifts and a previous vibrational study in solid state. Force field and normal coordinate calculations were computed to support these assignments. The ab initio force constants were transformed into a set of locally symmetrized internal coordinates and subsequently scaled to the experimental frequencies by using one specific and two generic scaling factors. The comparison in terms of vibrational frequencies and normal coordinate descriptions supported most of the proposed assignments. The theoretical infrared spectra for the two isotopomers on the basis of the ab initio intensities also showed a good correlation with the exp…

Simple molecular model for the binding of antibiotic molecules to bacterial ion channels

2003

A molecular model aimed at explaining recent experimental data by Nestorovich et al. [Proc. Natl. Acad. Sci. USA 99, 9789 (2002)] on the interaction of ampicillin molecules with the constriction zone in a channel of the general bacterial porin, OmpF (outer membrane protein F), is presented. The model extends T. L. Hill’s theory for intermolecular interactions in a pair of binding sites [J. Am. Chem. Soc. 78, 3330 (1956)] by incorporating two binding ions and two pairs of interacting sites. The results provide new physical insights on the role of the complementary pattern of the charge distributions in the ampicillin molecule and the narrowest part of the channel pore. Charge matching of int…

ChemInform Abstract: Dimeric Resorcin[4]arene Capsules in the Solid State

2012

Supramolecular chemistry research is focused on the study of weak non-covalent intermolecular — that is, supramolecular — interactions as the driving force in self-assembly and molecular recognition. Dimeric resorcin[4]arenes capsules have been a focus of our research for the last 15 years. This review describes the solid state complexation studies of unsubstituted phenolic resorcin[4]arenes and pyrogall[4]arenes towards the formation of dimeric capsules and assemblies using ionic and neutral species as guest molecules and templates. The multitude of different crystal structures obtained during these studies demonstrates the versatile nature of resorcin[4]arenes and pyrogall[4]arenes (2-hyd…

Supramolecular Interactions and Smart Materials: C-X…X′-M Halogen Bonds and Gas Sorption in Molecular Solids

2010

A Dendrimer Chiroptical Switch Based on the Reversible Intramolecular Photoreaction of Anthracene and Benzene Rings

2010

A series of Fréchet-type dendrimers with 9-benzyloxymethylanthracene cores were synthesized and characterized. The chiral source for the dendrimers was an (S)-2-methyl-1-butoxy group in the 3-position of the benzene ring. Irradiation at 366 nm of a dilute benzene solution led to the formation of two diastereomers (1:1) through a quantitative intramolecular [4pi+4pi] cycloaddition between the central anthracene ring and the neighboring benzene ring. The process can be reversed with 254 nm UV light or heat. The benzene rings in the dendrons work as a light-harvesting system. The optical rotation values measured for the reversible process showed fatigue resistance. Thus, a promising new type o…

Interaction of Nanometric Clay Platelets

2008

International audience; The free energy of interaction between two nanometric clay platelets immersed in an electrolyte solution has been calculated using Monte Carlo simulations as well as direct integration of the configurational integral. Each platelet has been modeled as a collection of charged spheres carrying a unit chargethe face of a platelet contains negative charges, and the edge, positive charges. The calculations predict that a configuration of “overlapping coins” is the global free energy minimum at intermediate salt concentrations (10−100 mM). A second weaker minimum, corresponding to the well-known “house of cards” configuration, also appears in this salt interval. At low sal…

Functional Data Analysis for Gait Analysis after Stroke

2013

Variability is one of the key determinants of gait after stroke. Functional Data Analysis (FDA) is a suitable tool to deal with variability associated with movement analysis patterns. In this contribution (FDA) has been applied for the analysis 53 post-stroke patients. Functional Principal Components Analysis (FPCA) has been applied. Dependence of velocity on the functional state of the patient has been found as well as other mechanisms that are hidden in conventional parametric analysis of the curves.

2021

Data collected in criminal investigations may suffer from issues like: (i) incompleteness, due to the covert nature of criminal organizations; (ii) incorrectness, caused by either unintentional data collection errors or intentional deception by criminals; (iii) inconsistency, when the same information is collected into law enforcement databases multiple times, or in different formats. In this paper we analyze nine real criminal networks of different nature (i.e., Mafia networks, criminal street gangs and terrorist organizations) in order to quantify the impact of incomplete data, and to determine which network type is most affected by it. The networks are firstly pruned using two specific m…