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IntroductionLiver diseases continue to impose a major global health burden, and therapeutic progress is constrained by the limited availability of validated small-molecule modulators. TEAD4, a central Hippo-YAP effector,...

Gradient-based optimization offers significant efficiency advantages for wind turbine blade design, but its application has often been limited by the cost and accuracy of finite-difference derivative calculations, especi...

The free surface resolution in current load calculations increases costs significantly when using computational fluid dynamics (CFD), even though the small Froude number of a dynamic positioning (DP) vessel suggests mini...

Abstract GIS (Gas-insulated switchgear) is a critical component of modern power grids, and accurate awareness of its internal insulation condition is essential to power system safety. PD (Partial Discharge) is a key indi...

Tensor network formalisms have emerged as powerful tools for simulating quantum state evolution. While widely applied in the study of optical quantum circuits, such as boson sampling, existing tensor network approaches f...

Unmanned surface vehicles (USVs) operating in open-sea environments experience significant roll motion due to wave-induced excitation. The dynamic roll response depends on various factors, including vessel speed, wave en...

Context. Astronomical environments are governed by a complex interplay of physical processes, including gravitational dynamics, radiative transfer, stellar evolution, chemistry, and hydrodynamics. These processes span a ...

Abstract Normally the physical dimensions of the taper transition that realizes the impedance matching between the impedance of the feeding line built in microstrip line technology and the impedance of the component buil...

This paper proposes a reinforcement learning framework for vision-based locomotion control of bipedal robots on complex, unstructured terrains, integrating privileged perception transfer, offline Transformer-based depth ...

This paper presents an innovative parallel computational methodology employing adaptive fractional differential operators to address Monkeypox epidemiological modeling challenges. The complex dynamics of such models ofte...

Abstract As electro-hydrostatic actuator (EHA) technology advances towards lightweight and integration, the demand for enhanced internal flow pathways in hydraulic valve blocks intensifies. However, owing to the constrai...

Abstract Multiple-input multiple-output non-orthogonal multiple access (MIMO-NOMA) systems assisted by reconfigurable intelligent surfaces (RIS) have become a viable way to improve next-generation wireless networks. Howe...

The intrinsic pathway of apoptosis is activated by signals of cellu-lar stress and regulated at the mitochondrial level. Such regulationis carried out by members of the Bcl-2 protein family (B leukemiacell lymphoma 2). P...

CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological inte...

Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS whi...

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...

GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, preparation and analysis too...

Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesos...

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...

The Open Visualization Tool (OVITO) is a new 3D visualization software designed for post-processing atomistic data obtained from molecular dynamics or Monte Carlo simulations. Unique analysis, editing and animations func...

"This work describes the use of entomological studies combined with in silico models (computer simulations derived from numerical models) to assess the efficacy of a novel device for controlled release of spatial repel...

In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm is inherently stable, as the constraints themselves are reset instead of derivatives of th...