A computationally designed ACE2 decoy has broad efficacy against SARS-CoV-2 omicron variants and related viruses in vitro and in vivoarticle Published on 2023-05-122024-09-05 Journal: Communications Biology [Category] update2024, [키워드] Computational biophysics Protein design Recombinant protein therapy [DOI] 10.1038/s42003-023-04860-9 PMC 바로가기 [Article Type] article
A mathematical model and numerical simulation for SARS-CoV-2 dynamicsarticle Published on 2023-03-202024-09-05 Journal: Burma Med J [Category] update2024, [키워드] Applied mathematics Computational biophysics immunology [DOI] 10.1038/s41598-023-31733-2 PMC 바로가기 [Article Type] article
Analysis of critical protein–protein interactions of SARS-CoV-2 capping and proofreading molecular machineries towards designing dual target inhibitory peptidesarticle Published on 2023-01-072024-09-05 Journal: Burma Med J [Category] update2024, [키워드] Biophysics Computational biology and bioinformatics Computational biophysics Molecular modelling structural biology [DOI] 10.1038/s41598-022-26778-8 PMC 바로가기 [Article Type] article
Host-cell recognition through Cs-GRP78 is enhanced in the new Omicron variant of SARS-CoV-2, in silico structural point of viewCs-GRP78을 통한 숙주 세포 인식은 SARS-CoV-2의 새로운 오미크론 변종에서 향상되었습니다. in silico 구조적 관점Article Published on 2022-05-012022-09-11 Journal: The Journal of Infection [Category] COVID19(2023년), SARS, 변종, [키워드] Abstract Computational biophysics COVID-19 GRP78 in silico omicron Omicron variant RBD SARS-CoV-2 spike spike RBD variant of SARS-CoV-2 [DOI] 10.1016/j.jinf.2022.01.019 PMC 바로가기 [Article Type] Article
Inhibition of the hexamerization of SARS-CoV-2 endoribonuclease and modeling of RNA structures bound to the hexamerArticle Published on 2022-03-092022-10-04 Journal: Scientific Reports [Category] MERS, SARS, 치료제, [키워드] acute respiratory syndrome analogues binding binding free energy binding site cascade catalytic site Combination complex complexes Compound Computational biophysics conducted coronavirus docking form free energy landscape function inhibited inhibition Inosine Ligand Markov molecular monomer Protein RNA RNA structure SARS-CoV-2 stability targeting UTP Viral RNA Virtual screening [DOI] 10.1038/s41598-022-07792-2 PMC 바로가기 [Article Type] Article
The impact of calcitriol and estradiol on the SARS-CoV-2 biological activity: a molecular modeling approachArticle Published on 2022-01-132022-10-29 Journal: Scientific Reports [Category] COVID-19, SARS, [키워드] ACE2 addition Affect Alter Angiotensin converting enzyme-2 approach binding binding energy clinical investigation Computational biophysics coronavirus coronavirus spike protein COVID-19 COVID-19 infected patient death Dexamethasone entry of SARS-CoV-2 facilitated Gender high risk host cell Hydrocortisone Interaction Invasion molecular Molecular modelling Mortality novel coronavirus disease Potential Prednisone progesterone protease protease active site recent reduce Replication replication of SARS-CoV-2 reported SARS-CoV-2 severity Spike protein spike trimer Structure the disease the SARS-CoV-2 the spike protein virus was increased [DOI] 10.1038/s41598-022-04778-y PMC 바로가기 [Article Type] Article
Superspreading quantified from bursty epidemic trajectoriesArticle Published on 2021-12-162022-10-29 Journal: Scientific Reports [Category] Coronavirus, SARS, [키워드] 95% confidence interval Affect Applied mathematics basic reproduction number Community Computational biophysics COVID-19 COVID-19 epidemic Denmark Diseases Epidemic heterogeneity infections mitigating strategy overdispersion factor Population dynamics quantification quantified Statistics trajectory Variation [DOI] 10.1038/s41598-021-03126-w PMC 바로가기 [Article Type] Article
Molecular insights into receptor binding energetics and neutralization of SARS-CoV-2 variantsArticle Published on 2021-11-302022-10-04 Journal: Nature Communications [Category] MERS, SARS, 변종, [키워드] Affect affected Antibody neutralization atomic Atomic force microscopy binding cellular detail complex Computational biophysics greater human ACE2 receptor Immunity increase in investigated isolate kinetic knowledge Microscopy molecular Molecular dynamics simulation Mutation N501Y N501Y mutation Nanoscale biophysics neutralization observé pathology Proteins provide RBD-ACE2 Receptor binding SARS-CoV-2 SARS-CoV-2 variant several variant significant increase significantly Spike protein stability structural property thermodynamic unlikely viral mutation viral replication virulence while [DOI] 10.1038/s41467-021-27325-1 PMC 바로가기 [Article Type] Article
The SARS-CoV-2 spike protein is vulnerable to moderate electric fieldsArticle Published on 2021-09-132022-10-04 Journal: Nature Communications [Category] SARS, 변종, [키워드] ACE2 ACE2 receptor B.1.1.7 B.1.351 bind binding biochemical Brazil Cell change Computational biophysics conformational change COVID-19 develop docking exhibit help high affinity host cell host receptor IMPROVE In-vitro Infection prevention long-lasting magnitude MD simulation membrane protein moderate MOST mutant Mutation observé occur P.1 physical Physical sciences Prevent Probability Protein Proteins RBD RBM receptor Receptor binding domain receptor binding motif required responsible SARS-CoV-2 SARS-CoV-2 spike protein South Africa spike structural flexibility tested the RBD the S protein the SARS-CoV-2 the SARS-CoV-2 virus the Spike the spike protein therapy undergo Vaccine variants of concern viral infectivity virus virus entry VoC [DOI] 10.1038/s41467-021-25478-7 PMC 바로가기 [Article Type] Article
Infection kinetics of Covid-19 and containment strategyArticle Published on 2021-06-022022-10-04 Journal: Scientific Reports [Category] MERS, 변종, [키워드] Applied mathematics Bayesian Biological physics chain characterized Computational biophysics country Evolution exclusion healthy highest immunized Infection lockdown machine Markov Mortality pandemic predict Reproduction number Restricted second wave Stage stages susceptible therapeutic training vaccination Vaccine [DOI] 10.1038/s41598-021-90698-2 PMC 바로가기 [Article Type] Article