MOLECULAR SIMULATION

Scope & Guideline

Advancing molecular understanding through innovative simulations.

Introduction

Welcome to your portal for understanding MOLECULAR SIMULATION, featuring guidelines for its aims and scope. Our guidelines cover trending and emerging topics, identifying the forefront of research. Additionally, we track declining topics, offering insights into areas experiencing reduced scholarly attention. Key highlights include highly cited topics and recently published papers, curated within these guidelines to assist you in navigating influential academic dialogues.
LanguageMulti-Language
ISSN0892-7022
PublisherTAYLOR & FRANCIS LTD
Support Open AccessNo
CountryUnited Kingdom
TypeJournal
Convergefrom 1987 to 2024
AbbreviationMOL SIMULAT / Mol. Simul.
Frequency15 issues/year
Time To First Decision-
Time To Acceptance-
Acceptance Rate-
Home Page-
Address2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND

Aims and Scopes

The journal 'Molecular Simulation' is dedicated to the advancement of computational methods and their applications in molecular science. It emphasizes the development and application of molecular dynamics simulations, Monte Carlo methods, and other computational techniques to explore molecular interactions, material properties, and biological systems.
  1. Molecular Dynamics Simulations:
    A core focus of the journal is the use of molecular dynamics simulations for studying the structural and dynamical properties of various materials and biological systems. This includes insights into mechanical properties, thermal behaviors, and molecular interactions.
  2. Computational Chemistry and Drug Discovery:
    The journal frequently publishes research on molecular docking, virtual screening, and pharmacophore modeling aimed at drug discovery and development, particularly for targeting diseases like cancer and viral infections.
  3. Material Science Applications:
    Research in material science, including the study of nanomaterials, polymers, and composites, is prominently featured, highlighting the use of simulations to predict and analyze material properties and behaviors.
  4. Interfacial and Surface Phenomena:
    There is a consistent emphasis on the study of interfacial phenomena and adsorption processes, particularly involving nanostructured materials and their interactions with fluids.
  5. Multiscale Modeling:
    The journal encourages studies that integrate different scales of modeling, from atomistic to continuum approaches, to better understand complex systems and phenomena.
The journal has seen a significant evolution in its focus areas, with emerging themes reflecting contemporary scientific challenges and technological advancements. These trends indicate a move towards more interdisciplinary and application-driven research.
  1. Machine Learning in Molecular Simulations:
    There is a growing trend towards integrating machine learning techniques within molecular simulations to enhance predictive capabilities and optimize simulations, reflecting the broader technological advancements in computational science.
  2. COVID-19 Related Research:
    In recent years, there has been a notable increase in research focused on COVID-19, particularly in the context of drug repurposing and the molecular dynamics of viral proteins, showcasing the journal's responsiveness to global health challenges.
  3. Biomolecular Interactions and Drug Design:
    Research on biomolecular interactions, particularly related to drug design and the identification of inhibitors for various diseases, is gaining prominence, highlighting the journal's role in advancing medicinal chemistry and pharmacology.
  4. Nanomaterials and Their Applications:
    The exploration of nanomaterials, including their mechanical properties and interactions with biological systems, is increasingly featured, demonstrating an interest in both fundamental science and practical applications.
  5. Environmental and Sustainable Chemistry:
    Emerging themes related to environmental applications, such as carbon capture and sustainable materials, indicate a shift towards addressing pressing global issues through molecular simulation techniques.

Declining or Waning

While 'Molecular Simulation' has consistently focused on various aspects of molecular dynamics and computational techniques, some themes have seen a decline in recent publications. These waning scopes reflect shifts in research priorities and emerging technologies.
  1. Traditional Force Field Development:
    The focus on developing new traditional force fields has decreased, as the community shifts towards more advanced methods such as machine learning potentials and hybrid quantum mechanics/molecular mechanics approaches.
  2. Basic Thermodynamic Studies:
    There has been a decline in the publication of purely thermodynamic studies without computational modeling integration, as researchers increasingly combine thermodynamic principles with molecular dynamics to derive insights.
  3. Classical Monte Carlo Methods:
    The application of classical Monte Carlo methods alone is less common in recent articles, as researchers favor molecular dynamics and hybrid methods that provide more detailed temporal and spatial information.

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