Federico Tommasi,Lorenzo Pattelli,Stefano Cavalieri et al.
Federico Tommasi et al.
Monte Carlo (MC) simulations are the gold standard for describing various transport phenomena and have largely contributed to the understanding of these processes. However, while their implementation for classical transport governed by expo...
TRACE-Omicron: Policy Counterfactuals to Inform Mitigation of COVID-19 Spread in the United States [0.03%]
TRACE-奥米克戎：政策反事实分析以帮助减缓美国的COVID-19传播
David O&#x;Gara,Samuel F Rosenblatt,Laurent Hébert-Dufresne et al.
David O&#x;Gara et al.
The Omicron wave was the largest wave of COVID-19 pandemic to date, more than doubling any other in terms of cases and hospitalizations in the United States. In this paper, we present a large-scale agent-based model of policy interventions ...
Erika Davidoff Aguas,Abdul-Rahman Azizogli,Jatin Kashyap et al.
Erika Davidoff Aguas et al.
Chronic levels of inflammation lead to autoimmune diseases such as rheumatoid arthritis and atherosclerosis. A key molecular mediator responsible for the progression of these diseases is Chemokine C-C motif ligand 2 (CCL2), a homodimerized ...
Exploring a COVID-19 Endemic Scenario: High-Resolution Agent-Based Modeling of Multiple Variants [0.03%]
探索新冠肺炎疫情大流行后的常态场景——多毒株高分辨率个体基于模型研究
Agnieszka Truszkowska,Lorenzo Zino,Sachit Butail et al.
Agnieszka Truszkowska et al.
Our efforts as a society to combat the ongoing COVID-19 pandemic are continuously challenged by the emergence of new variants. These variants can be more infectious than existing strains and many of them are also more resistant to available...
Computation of the Binding Energies between Human ACE2 and Spike RBDs of the Original Strain, Delta and Omicron Variants of the SARS-CoV-2: A DFT Simulation Approach [0.03%]
基于DFT模拟的SARS-CoV-2原始菌株及其Delta和Omicron变异体刺突RBD与人类ACE2结合能的计算
Serhan Yamacli,Mutlu Avci
Serhan Yamacli
The receptor binding domain (RBD) of SARS-CoV-2 binds to human ACE2 leading to infection. In this study, the complexes that are formed by the attachment of the SARS-CoV-2 spike RBDs of the original strain, delta and omicron variants to the ...
Predicting the Effects of Waning Vaccine Immunity Against COVID-19 through High-Resolution Agent-Based Modeling [0.03%]
通过高分辨率智能体基于模型预测COVID-19疫苗免疫减弱的影响
Agnieszka Truszkowska,Lorenzo Zino,Sachit Butail et al.
Agnieszka Truszkowska et al.
The potential waning of the vaccination immunity to COVID-19 could pose threats to public health, as it is tenable that the timing of such waning would synchronize with the near-complete restoration of normalcy. Should also testing be relax...
Impacts of Export Restrictions on the Global Personal Protective Equipment Trade Network During COVID-19 [0.03%]
新冠肺炎疫情下的全球个人防护用品贸易网络及出口限制的影响分析
Yang Ye,Qingpeng Zhang,Zhidong Cao et al.
Yang Ye et al.
The COVID-19 pandemic has caused a dramatic surge in demand for personal protective equipment (PPE) worldwide. Many countries have imposed export restrictions on PPE to ensure the sufficient domestic supply. The surging demand and export re...
When Do We Need Massive Computations to Perform Detailed COVID-19 Simulations? [0.03%]
进行详细的COVID-19模拟时需要大规模计算吗？
Christopher B Lutz,Philippe J Giabbanelli
Christopher B Lutz
The COVID-19 pandemic has infected over 250 million people worldwide and killed more than 5 million as of November 2021. Many intervention strategies are utilized (e.g., masks, social distancing, vaccinations), but officials making decision...
Exploring the Regulatory Function of the N-terminal Domain of SARS-CoV-2 Spike Protein through Molecular Dynamics Simulation [0.03%]
通过分子动力学模拟探索SARS-CoV-2刺突蛋白N端结构域的调控功能
Yao Li,Tong Wang,Juanrong Zhang et al.
Yao Li et al.
SARS-CoV-2 is what has caused the COVID-19 pandemic. Early viral infection is mediated by the SARS-CoV-2 homo-trimeric Spike (S) protein with its receptor binding domains (RBDs) in the receptor-accessible state. Molecular dynamics simulatio...
Application of the ESMACS Binding Free Energy Protocol to a Multi-Binding Site Lactate Dehydogenase A Ligand Dataset [0.03%]
ESMACS结合自由能协议在多结合位点乳酸脱氢酶A配体数据集中的应用
David W Wright,Fouad Husseini,Shunzhou Wan et al.
David W Wright et al.
Over the past two decades, the use of fragment-based lead generation has become a common, mature approach to identify tractable starting points in chemical space for the drug discovery process. This approach naturally involves the study of ...