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The mechanism of aneurysm rupture is still not fully understood. The rupture risk of the intervention may increase during endovascular occlusions of cerebral aneurysms due to a localized load in the parent vessel close t...

This work investigates how docosahexaenoic acid (DHA) modifies the effect of Cholesterol (Chol) on the structural and dynamical properties of dipalmitoylphosphatidylcholine (DPPC) membrane. We employ low-cost and non-inv...

In this work, a coupled formulation for modeling multiple piezoelectric energy harvesters based on vortex-induced vibrations phenomenon at arbitrary locations was presented and experimentally validated. The mathematical ...

A model of multiple lung metastases in BDIX rats is under study at CNEA (Argentina) to evaluate the feasibility of BNCT for multiple, non-surgically resectable lung metastases. A practical shielding device that comfortab...

Cytochrome P450cam(CYP101A1) catalyzes the hydroxylation of d-camphor by molecular oxygen. The enzyme-catalyzed hydroxylation exhibits a high degree of regioselectivity and stereoselectivity, with a single major product,...

This work introduces an extension of the semi-analytical reduced model presented in Ríos Rodriguez et al. (2016), with the aim of analyzing the thermo-fluid dynamic behavior of a power transformer radiator working in ON...

Abstract Sediments in the seabed hold vital clues to the study of marine geology, microbial communities and history of ocean life, and the remote operated vehicle (ROV) mounted tubular sampling is an important way to ob...

The study of animal movement is challenging because movement is a process modulated by many factors acting at different spatial and temporal scales. In order to describe and analyse animal movement, several models have b...

Tesis Energía y Ambiente (maestría) - Instituto Tecnológico de Buenos Aires, Buenos Aires - Karlsruher Institut für Technologie, Karlsruhe, 2024 "This thesis investigates the interaction between detonation waves insi...

Abstract This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chem...

First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a...

MOTIVATION: Molecular simulation has historically been a low-throughput technique, but faster computers and increasing amounts of genomic and structural data are changing this by enabling large-scale automated simulation...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

Materie / parole chiave: Electron paramagnetic resonance; MATLAB; Computation; Software; Software package; Computational science; Toolbox; Spins; Computer science; Scope (computer science); Spin (aerodynamics); Computational physics

Abstract We generalize the method proposed by Gelman and Rubin (1992a) for monitoring the convergence of iterative simulations by comparing between and within variances of multiple chains, in order to obtain a family of ...

We describe the development, current features, and some directions for future development of the Amber package of computer programs. This package evolved from a program that was constructed in the late 1970s to do Assist...

Abstract CHARMM ( C hemistry at HAR vard M acromolecular M echanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems. The program can read or model build struct...

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...

The widely used CHARMM additive all-atom force field includes parameters for proteins, nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM force field to drug-like molecules is pr...

CHARMM is an academic research program used widely for macromolecular mechanics and dynamics with versatile analysis and manipulation tools of atomic coordinates and dynamics trajectories. CHARMM-GUI, http://www.charmm-g...

This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, origi...

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms, as well as tens of processors on lo...

Abstract The Weighted Histogram Analysis Method (WHAM), an extension of Ferrenberg and Swendsen's Multiple Histogram Technique, has been applied for the first time on complex biomolecular Hamiltonians. The method is pres...

New normal linear modeling strategies are presented for analyzing read counts from RNA-seq experiments. The voom method estimates the mean-variance relationship of the log-counts, generates a precision weight for each ob...