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Computation, Volume 11, Issue 2

February 2023 - 28 articles

Cover Story: Coarse-grained (CG) modeling is an established approach of simulating simplified systems to reach greater space and time scales than expensive all-atomic (AA) molecular dynamics (MD) simulations. The development of CG models requires deriving CG interactions that match AA or experimental properties. We proposed a physics-informed machine learning (PIML) framework for CG modeling, applied it to model the SARS-CoV-2 spike glycoprotein, and determined the force-field parameters using a force-matching scheme. With our framework, CGMD validation simulations reach microsecond time scales and are 40,000 times faster than conventional AAMD. The framework achieves improved accuracy compared to traditional iterative approaches, opening avenues in illuminating protein mechanisms and complex interactions. View this paper
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Articles (28)

  • Article
  • Open Access
6 Citations
2,751 Views
30 Pages

Low-Voltage Photovoltaic System Based on a Continuous Input/Output Current Converter

  • Carlos Andres Ramos-Paja,
  • Juan David Bastidas-Rodriguez and
  • Andres Julian Saavedra-Montes

Low-voltage photovoltaic systems are being widely used around the world, including their introduction into the power grid. The development of these systems requires the adaptation of several power converters, their static and dynamic modeling, the de...

  • Article
  • Open Access
5 Citations
3,088 Views
16 Pages

Composite Mould Design with Multiphysics FEM Computations Guidance

  • Iñaki Garmendia,
  • Haritz Vallejo and
  • Usue Osés

Composite moulds constitute an attractive alternative to classical metallic moulds when used for components fabricated by processes such as Resin Transfer Moulding (RTM). However, there are many factors that have to be accounted for if a correct desi...

  • Article
  • Open Access
4 Citations
2,661 Views
14 Pages

First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg2Si)

  • Allé Dioum,
  • Yacouba I. Diakité,
  • Yuiry Malozovsky,
  • Blaise Awola Ayirizia,
  • Aboubaker Chedikh Beye and
  • Diola Bagayoko

We present results from ab initio, self-consistent calculations of electronic, transport, and bulk properties of cubic magnesium silicide (Mg2Si). We employed a local density approximation (LDA) potential to perform the computation, following the Bag...

  • Article
  • Open Access
9 Citations
3,034 Views
13 Pages

Rapid industrialization and population growth cause severe water pollution and increased water demand. The use of FeCu nanoparticles (nanoFeCu) in treating sewage has been proven to be a space-efficient method. The objective of this work is to develo...

  • Article
  • Open Access
5 Citations
4,698 Views
13 Pages

Impact of Social Media on Knowledge of the COVID-19 Pandemic on Bangladeshi University Students

  • Shanjida Chowdhury,
  • Mahfujur Rahman,
  • Indrajit Ajit Doddanavar,
  • Nurul Mohammad Zayed,
  • Vitalii Nitsenko,
  • Olena Melnykovych and
  • Oksana Holik

This study aimed to examine the role and impact of social media on the knowledge of the COVID-19 pandemic in Bangladesh through disseminating actual changes in health safety, trust and belief of social media’s coverage statistics, isolation, an...

  • Article
  • Open Access
3 Citations
2,659 Views
17 Pages

Benders Decomposition Method on Adjustable Robust Counterpart Optimization Model for Internet Shopping Online Problem

  • Diah Chaerani,
  • Shenya Saksmilena,
  • Athaya Zahrani Irmansyah,
  • Elis Hertini,
  • Endang Rusyaman and
  • Erick Paulus

In this paper, the implementation of the Benders decomposition method to solve the Adjustable Robust Counterpart for Internet Shopping Online Problem (ARC-ISOP) is discussed. Since the ARC-ISOP is a mixed-integer linear programming (MILP) model, the...

  • Article
  • Open Access
15 Citations
3,854 Views
26 Pages

Over the course of the COVID-19 pandemic millions of deaths and hospitalizations have been reported. Different SARS-CoV-2 variants of concern have been recognized during this pandemic and some of these variants of concern have caused uncertainty and...

  • Article
  • Open Access
1 Citations
2,392 Views
16 Pages

Algorithm for Determining Three Components of the Velocity Vector of Highly Maneuverable Aircraft

  • Volodymyr Pavlikov,
  • Eduard Tserne,
  • Oleksii Odokiienko,
  • Nataliia Sydorenko,
  • Maksym Peretiatko,
  • Olha Kosolapova,
  • Ihor Prokofiiev,
  • Andrii Humennyi and
  • Konstantin Belousov

We developed a signal processing algorithm to determine three components of the velocity vector of a highly maneuverable aircraft. We developed an equation of the distance from an aircraft to an underlying surface. This equation describes a general c...

  • Article
  • Open Access
2 Citations
2,616 Views
11 Pages

Performance Analysis of SiGe-Cladded Silicon MMI Coupler in Presence of Stress

  • Sneha Kumari,
  • Akhilesh Kumar Pathak,
  • Rahul Kumar Gangwar and
  • Sumanta Gupta

In this study, we demonstrate the influence of operating temperature variation and stress-induced effects on a silicon-on-insulator (SOI)-based multi-mode interference coupler (MMI). Here, SiGe is introduced as the cladding layer to analyze its effec...

  • Article
  • Open Access
5 Citations
2,237 Views
15 Pages

To reduce traffic congestion and pollution, urban rail transit in China has been in a stage of rapid development in recent years. As a result, rail transit service interruption events are becoming more common, seriously affecting the resilience of th...

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Computation - ISSN 2079-3197Creative Common CC BY license