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Molecular Dynamics Inc dynamics simula- tions
Dynamics Simula Tions, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/dynamics+simula-+tion/dynamics+simula++tions/pm40524540-17-3-0
Average 90 stars, based on 1 article reviews
dynamics simula- tions - by Bioz Stars, 2026-09
90/100 stars

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Article Title: Moving pictures: Reassessing docking experiments with a dynamic view of protein interfaces.
Article Snippet: Here, we used all-atom classical Molecular Dynamics simula- tions to investigate the stability of the reference interface for three complexes that previously served as targets in the CAPRI competition.

Article Title: Interface‐Guided Computational Protein Design Reveals Bebtelovimab‐Resistance Mutations in SARS‐CoV‐2 RBD: Correlation with Global Viral Genomes and Bebtelovimab‐Escape Mutations
Article Snippet: The emergence of novel mutations in the SARS-CoV-2 spike protein challenges monoclonal antibody (mAb) effectiveness.. Comprehending resistance mutations and pinpointing vulnerable spike protein residues is vital for enhanced antibody design.. To address this issue, we employed an interface-guided computational protein design (CPD) approach to decode bebtelovimab-resistance mutations and uncover susceptible residues within the receptor-binding domain (RBD).

Article Title: Synthesis, biological evaluation, and molecular dynamics of novel coumarin based phosphorothioates as cholinesterase inhibitors
Article Snippet: Inhibition of acetylcholinesterase has been validated as an effective target for treatment of Alzheimer’s disease by increasing the levels of acetylcholine and improving the communication between the neuronal cells.. Literature reports revealed that coumarins and phosphorothioates were shown to be promising scaffolds as acetylcholinesterase inhibitors.. A series of novel chroman-4one derivative moieties (6a-6d, 7b-7d, 8–11 ) were synthesized with good to excellent yield by reactions of coumarin sulfonyl chlorides 1a, b with various diand trialkylphosphites, Wittig reagents 4a-d , and the new products were evaluated for their cholinesterase (ChE) inhibitory activities.

Article Title: Computational and Preclinical Prediction of the Antimicrobial Properties of an Agent Isolated from Monodora myristica : A Novel DNA Gyrase Inhibitor.
Article Snippet: Finally, a Molecular Dynamics (MD) simulati n was under- taken in order to investigate the stability of the interaction over a period of 100 ns.

Article Title: Cell Entry and Unusual Replication of SARS-CoV-2.
Article Snippet: Background: SARS-CoV-2 is the causative virus for the CoVID-19 pandemic that has frequently mutated to continue to infect and resist available vaccines.. Emerging new variants of the virus have complicated notions of immunity conferred by vaccines versus immunity that results from infection.. While we continue to progress from epidemic to endemic as a result of this collective immunity, the pandemic remains a morbid and mortal problem.

Article Title: Intact Transition Epitope Mapping-Force Interferences by Variable Extensions (ITEM-FIVE).
Article Snippet: Molecular dynamics simulati ns reflect g ound states wi h rather high symmet i s with respect to fold monom r assemblies n all four (biotinyl ted) T4Ff trimers (Figure 6).

Article Title: In Silico Identification of Novel and Potent Inhibitors Against Mutant BRAF (V600E), MD Simulations, Free Energy Calculations, and Experimental Determination of Binding Affinity.
Article Snippet: BRAF is a proto oncogene that functions as a key signal transducer in the MAPK-ERK pathway, which regulates cell growth, division, and survival.. Mutations in BRAF, particularly the V600E substitution in its kinase domain, are major drivers in melanoma and several other metastatic cancers, including breast, colorectal, NSCLC, and gastrointestinal cancers.. In this study, novel inhibitors targeting the BRAF(V600E) mutant using a structure-based drug design approach are identified.

Article Title: Thermal conductivity of 3-dimensional graphene papers
Article Snippet: [ [ [ [ [ [ [ [ [ [ [ [ [ [ [ [ [ [ [ 37] A. Pedrielli , S. Taioli , G. Garberoglio , N.M. Pugno , Mechanical and thermal properties of graphene random nanofoams via Molecular Dynamics simula- tions, Carbon 132 (2018) 766–775 .



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