Towards an optimal monoclonal antibody with higher binding affinity to the receptor-binding domain of SARS-CoV-2 spike proteins from different variantsArticle Published on 2023-01-012023-07-10 Journal: Colloids and surfaces. B, Biointerfaces [Category] COVID19(2023년), [키워드] Coarse-grain simulation Constant-pH Monte Carlo COVID-19 electrostatic interactions molecular dynamics Multiscale protocol. [DOI] 10.1016/j.colsurfb.2022.112986 PMC 바로가기
Immune Escape Mechanisms of SARS-CoV-2 Delta and Omicron Variants against Two Monoclonal Antibodies That Received Emergency Use Authorization긴급 사용 승인을 받은 2개의 단클론 항체에 대한 SARS-CoV-2 Delta 및 Omicron 변이체의 면역 탈출 메커니즘Article Published on 2022-07-072022-09-11 Journal: The journal of physical chemistry letters [Category] COVID19(2023년), MERS, SARS, 변종, 진단, [키워드] alienation antibodies antibody atomic authorization bamlanivimab binding binding affinity charged residue Contact Delta delta variant effective electrostatic interactions Emergency escape etesevimab Immune escape induce Interaction mechanism molecular dynamics Molecular dynamics simulation molecular dynamics simulations monoclonal antibodies mutated omicron Omicron variant Omicron variants prevalent Received Receptor-binding domain reduced SARS-CoV-2 significantly the receptor-binding domain Trigger variant variants of SARS-CoV-2 wild type [DOI] 10.1021/acs.jpclett.2c00912 PMC 바로가기 [Article Type] Article
Molecular insights into the differential dynamics of SARS-CoV-2 variants of concern우려되는 SARS-CoV-2 변이체의 차동 역학에 대한 분자적 통찰력Article Published on 2022-07-012022-09-11 Journal: Journal of molecular graphics & modelling [Category] COVID19(2023년), SARS, 변종, [키워드] ACE2 ACE2 complexes acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 affected Alpha angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 attribute attributes Beta binding binding affinity binding energy changes in complexes coronavirus 2 Delta delta variant effective electrostatic interaction electrostatic interactions enzyme Gamma increase in individual information Interaction molecular dynamics mutated Mutation Orientation RBD Receptor binding domain reported residue respiratory Result SARS-CoV-2 SARS-CoV-2 variant Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus therapeutic strategy therapy Vaccine variant variants variants of SARS-CoV-2 Viral transmission virus VoC VOCs wild-type [DOI] 10.1016/j.jmgm.2022.108194 PMC 바로가기 [Article Type] Article
Electrostatic Map of the SARS-CoV-2 Virion Specifies Binding Sites of the Antiviral Cationic PhotosensitizerSARS-CoV-2 Virion의 정전기 지도는 항바이러스 양이온 광감작제의 결합 부위를 지정합니다Article Published on 2022-06-302022-09-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 치료제, [키워드] antibodies Antiviral Brownian dynamics coarse-grain model component computational method different materials distribution domain drugs E protein electrostatic electrostatic interactions Electrostatics Glutamate glutamate residue groups heterogeneous host cells Interaction Lipid lipids Map Numerous oxygen photosensitizer phthalocyanine positive Positive Charge predict Protein Proteins Reactions reactive oxygen SARS-CoV-2 Site Structure target the SARS-CoV-2 understanding viral envelope viral membrane virion virus Zinc [DOI] 10.3390/ijms23137304 PMC 바로가기 [Article Type] Article
Binding Interactions between Receptor-Binding Domain of Spike Protein and Human Angiotensin Converting Enzyme-2 in Omicron Variant오미크론 변이체에서 스파이크 단백질의 수용체 결합 도메인과 인간 안지오텐신 전환 효소-2 간의 결합 상호작용Article Published on 2022-05-052022-09-11 Journal: The journal of physical chemistry letters [Category] COVID19(2023년), SARS, 변종, [키워드] ACE2 ACE2 binding Affect angiotensin Antibody neutralization bind conformational changes contagious COVID-19 pandemic decrease distribution electrostatic interactions exacerbated Human K417N molecular molecular dynamics Mutation mutations N501Y new SARS-CoV-2 omicron Other predicted RBD RBD mutation Receptor-binding domain resulting S-protein spike Spike protein Strains systematic analysis T478K the receptor-binding domain the spike protein Transmissibility variant [DOI] 10.1021/acs.jpclett.2c00423 PMC 바로가기 [Article Type] Article
Cocktail of REGN Antibodies Binds More Strongly to SARS-CoV-2 Than Its Components, but the Omicron Variant Reduces Its Neutralizing AbilityREGN 항체 칵테일은 성분보다 SARS-CoV-2에 더 강하게 결합하지만 오미크론 변이체는 중화 능력을 감소시킵니다Article Published on 2022-04-212022-09-11 Journal: The journal of physical chemistry. B [Category] COVID19(2023년), SARS, 변종, 진단, [키워드] Ability antibody antiviral antibodies antiviral antibody appear approach association bind binding calculated change coarse-grained simulation coarse-grained simulations cocktail complexes components computational method contribute COVID-19 infections Delta delta variant dissociation constants driven by effective Effectiveness electrostatic interaction electrostatic interactions Infection Interaction interactions K417N molecular molecular dynamics molecular mechanism molecular mechanisms Mutation neutralize Neutralizing activity omicron Omicron variant RBD Receptor-binding domain reduce REGN10933 REGN10987 SARS-CoV-2 SARS-CoV-2 spike protein shown Spike protein Structure structures the receptor-binding domain the SARS-CoV-2 Treatment treatment of COVID-19 understanding van der Waal van der Waals interactions variant virus [DOI] 10.1021/acs.jpcb.2c00708 PMC 바로가기 [Article Type] Article
Mechanistic Origin of Different Binding Affinities of SARS-CoV and SARS-CoV-2 Spike RBDs to Human ACE2Article Published on 2022-04-092023-07-08 Journal: Cells [Category] COVID19(2023년), [키워드] amino acid residue changes binding free energy calculations binding interfaces electrostatic interactions molecular dynamics protein-protein binding affinity. [DOI] 10.3390/cells11081274 PMC 바로가기
Insights into Binding of Single-Stranded Viral RNA Template to the Replication-Transcription Complex of SARS-CoV-2 for the Priming Reaction from Molecular Dynamics Simulations분자 역학 시뮬레이션의 프라이밍 반응을 위한 SARS-CoV-2의 복제-전사 복합체에 대한 단일 가닥 바이러스 RNA 템플릿 결합에 대한 통찰력Article Published on 2022-03-152022-09-11 Journal: Biochemistry [Category] COVID19(2023년), SARS, 치료법, [키워드] bind carried complex cryo-EM structure de novo distribution Dynamics electrostatic electrostatic interactions Evidence include insight molecular molecular dynamics Nsp12 Nsp7 NSP8 nucleotide nucleotides oligomerization primer priming reaction Replication replication-transcription complex responsible RNA RNA polymerase RNA-dependent RNA polymerase RTC SARS-CoV SARS-CoV-2 secondary structure significantly Simulation single-stranded ssRNA stem-loop subunit synthesis tail Template viral genome Viral RNA viral RNAs viral transcription [DOI] 10.1021/acs.biochem.1c00755 PMC 바로가기 [Article Type] Article
A reduced graphene oxide-Fe 3 O 4 composite functionalized with cetyltrimethylammonium bromide for efficient adsorption of SARS-CoV-2 spike pseudovirus and human enteric virusesSARS-CoV-2 스파이크 슈도바이러스 및 인간 장내 바이러스의 효율적인 흡착을 위해 세틸트리메틸암모늄 브로마이드로 기능화된 환원그래핀옥사이드-Fe 3 O 4 복합체Article Published on 2022-03-012022-09-11 Journal: Chemosphere [Category] SARS, 치료기술, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 addition Adsorption cetyltrimethylammonium bromide Combination complex Composite coronavirus CTAB Detection limit electrostatic interaction electrostatic interactions exhibited Fourier-transform infrared spectroscopy Genome HRV Human Human enteric viruses infrared spectroscopy intrinsic pseudovirus public health qPCR analysis reduced Reduced graphene oxide SARS-CoV-2 SARS-CoV-2 spike SARS-CoV-2 spike pseudovirus severe acute respiratory syndrome Coronavirus significantly tap transmission electron microscopy Viral transmission virion Virion adsorption. virions virus virus particle virus particles water X-ray diffraction zeta potential [DOI] 10.1016/j.chemosphere.2021.132995 PMC 바로가기 [Article Type] Article
Colorimetric and Electrochemical Methods for the Detection of SARS-CoV-2 Main Protease by Peptide-Triggered Assembly of Gold NanoparticlesArticle Published on 2022-01-182022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] acute respiratory syndrome aggregation Analysis antiviral drug antiviral drugs assembly AuNP cleavage colorimetry coronavirus detection Detection limit effective electrical Electrochemical impedance spectroscopy electrostatic interactions gold Gold nanoparticles induce inhibited inhibitor MPro nanoparticle optical peptide protease SARS-CoV-2 SARS-CoV-2 main protease serum samples suggested target [DOI] 10.3390/molecules27030615 PMC 바로가기 [Article Type] Article