Results 41 to 50 of about 1,994,057 (402)
Pipeline for Automating Compliance-based Elimination and Extension (PACE2): A Systematic Framework for High-throughput Biomolecular Material Simulation Workflows [PDF]
arXiv, 2022 The formation of biomolecular materials via dynamical interfacial processes such as self-assembly and fusion, for diverse compositions and external conditions, can be efficiently probed using ensemble Molecular Dynamics. However, this approach requires a large number of simulations when investigating a large composition phase space.
arxiv
Exploring the Role of Molecular Dynamics Simulations in Most Recent Cancer Research: Insights into Treatment Strategies [PDF]
arXiv, 2023 Cancer is a complex disease that is characterized by uncontrolled growth and division of cells. It involves a complex interplay between genetic and environmental factors that lead to the initiation and progression of tumors. Recent advances in molecular dynamics simulations have revolutionized our understanding of the molecular mechanisms underlying ...
arxiv
Journal of Chemical Physics, 2016 The state-of-the-art experimental and atomistic simulation techniques were utilized to study the structure of the liquid and amorphous Ni62Nb38 alloy.
Y. Zhang +4 more
semanticscholar +1 more source
Indonesian Journal of Chemistry, 2020 Erlotinib, Afatinib, and WZ4002 are quinazoline derivative compounds and classified as first, second, and third-generation EGFR inhibitor. All inhibitors have been given directly to cancer patients for many years but find some resistance.
Herlina Rasyid +2 more
doaj +1 more source
The inherent flexibility of receptor binding domains in SARS-CoV-2 spike protein
eLife, 2022 Spike (S) protein is the primary antigenic target for neutralization and vaccine development for the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). It decorates the virus surface and undergoes large motions of its receptor binding domains (
Hisham M Dokainish +5 more
doaj +1 more source
Molecular dynamics simulation of uranium nitride oxidation [PDF]
Journal of the Serbian Chemical SocietyA molecular dynamic simulation of the uranium mononitride (UN) oxidation in an Ar–O medium in the temperature range of 373–2073 K is performed. The study is performed for UN particles with a crystalline and amorphous structure at an oxygen concentration ...
Galashev Alexander Y. +4 more
doaj +1 more source
Applications of Molecular Dynamics Simulation in Protein Study
Membranes, 2022 Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study protein structure-related questions. Starting from the early simulation study on the photoisomerization in rhodopsin in 1976, MD Simulations has been used to study ...
Siddharth Sinha +2 more
doaj +1 more source
Molecular dynamics simulator [PDF]
Journal of Chemical Education, 1993 A review of a computer program that provides a display of molecular motion in a solid, liquid, or gas.
openaire +2 more sources
A stepwise emergence of evolution in the RNA world
FEBS Letters, EarlyView.How did biological evolution emerge from chemical reactions? This perspective proposes a gradual scenario of self‐organization among RNA molecules, where catalytic feedback on random mixtures plays the central role. Short oligomers cross‐ligate, and self‐assembly enables heritable variations. An event of template‐externalization marks the transition to
Philippe Nghe
wiley +1 more source
A Complexity O(1) Priority Queue for Event Driven Molecular Dynamics Simulations [PDF]
, 2006 We propose and implement a priority queue suitable for use in event driven molecular dynamics simulations. All operations on the queue take on average O(1) time per collision. In comparison, previously studied queues for event driven molecular dynamics simulations require O(log $N$) time per collision for systems of $N$ particles.
arxiv +1 more source