Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
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In this paper, a numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints is formulated, and the relations of constraint remain perfectly fulfilled at each step of the trajectory despite the approximate character of numerical integration.About:
This article is published in Journal of Computational Physics.The article was published on 1977-03-01 and is currently open access. It has received 18394 citations till now. The article focuses on the topics: Generalized coordinates & Holonomic constraints.read more
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Peptide-TiO2 surface interaction in solution by Ab initio and molecular dynamics simulations
TL;DR: It is shown that MD simulations of reasonable duration can describe the main characteristics of the peptide-TiO(2) surface interaction in solution, at least on a short time scale.
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Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions
TL;DR: In this article, a particle-particle particle-mesh Ewald solver for dispersion (r(-6)) interactions was implemented for large-scale simulations of inhomogeneous systems with interfaces.
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Static and ab Initio Molecular Dynamics Study of the Titanium(IV)-Constrained Geometry Catalyst (CpSiH2NH)Ti-R+. 2. Chain Termination and Long Chain Branching
TL;DR: In this paper, a comprehensive survey of chain termination and long chain branching processes for the "constrained-geometry" olefin polymerization catalyst (CpSiH2NH)Ti-R+ (R = ethyl, propyl) is presented.
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Surface Effects on Aqueous Ionic Solvation: A Molecular Dynamics Simulation Study of NaCl at the Air/Water Interface from Infinite Dilution to Saturation
TL;DR: In this article, the concentration dependence of the behavior of the Na+ and Cl- ions solvated in a water slab has been investigated using molecular dynamics simulations employing a polarizable potential model.
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Evaluation of estrogen receptor alpha activation by glyphosate-based herbicide constituents.
Robin Mesnage,Alexia Phedonos,Martina Biserni,Matthew Arno,Sucharitha Balu,J. Christopher Corton,Ricardo Ugarte,Michael Antoniou +7 more
TL;DR: It is revealed that glyphosate, but not other components present in GBHs, can activate ERα in vitro, albeit at relatively high concentrations.
References
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Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
TL;DR: In this article, the equilibrium properties of a system of 864 particles interacting through a Lennard-Jones potential have been integrated for various values of the temperature and density, relative, generally, to a fluid state.
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Improved simulation of liquid water by molecular dynamics
TL;DR: In this paper, a four-charge model for each molecule and a modification of the prior ''BNS'' interaction was proposed to improve the fidelity of the molecular dynamics simulation, leading to a density maximum near 27°C for the liquid in coexistence with its vapor and to molecular distribution functions in better agreement with x-ray scattering experiments.
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Molecular Dynamics Study of Liquid Water
TL;DR: In this paper, a sample of water, consisting of 216 rigid molecules at mass density 1 gm/cm3, has been simulated by computer using the molecular dynamics technique, subject to an effective pair potential that incorporates the principal structural effects of manybody interactions in real water.
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Molecular dynamics of liquid n-butane near its boiling point
TL;DR: The self-diffusion coefficient of n-butane is approximately 6.0 × 10−5 cm2/s and the corresponding velocity autocorrelation function displays practically no cage effect, differing markedly from argon and other simple fluids.
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Simulation of Diatomic Homonuclear Liquids
TL;DR: In this paper, the authors used the molecular-dynamic method to simulate a fluid of 500 rigid diatomic homo-nuclear molecules interacting by a double Lennard-Jones potential.