Review

molecular dynamics simulations (Molecular Dynamics Inc)

About

News

Press Release

Team

Advisors

Partners

Contact

Bioz Stars

Bioz vStars

Buy from Supplier

Structured Review

Molecular Dynamics Inc molecular dynamics simulations
Molecular Dynamics Simulations, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/molecular-dynamics+simulations/dynamics+molecular+simulations/pm42311206-41-1-1
Average 86 stars, based on 1 article reviews

molecular dynamics simulations - by Bioz Stars, 2026-10

86/100 stars

Images

other:

Article Title: Quantitative Nanometrology of Binary Particle Systems Using Fluorescence Recovery after Photobleaching: Application to Colloidal Silica.
Article Snippet: 2022, 18 (1), 479−493. (36) Chuichay, P.; Vladimirov, E.; Siriwong, K.; Hannongbua, S.; Rösch, N. Molecular-dynamics simulations of pyronine 6G and rhodamine 6G dimers in aqueous solution.

Article Title: Supporting Information for Enhancing Ion Selectivity by Tuning Solvation Abilities of Covalent- Organic-Framework Membranes
Article Snippet: P. S. Crozier, R. L. Rowley, D. Henderson, Molecular-dynamics simulations of ion size effects on the fluid structure of aqueous electrolyte systems between charged model electrodes.

Article Title: Theoretical insights into the binding of mono/di-ethyl phthalates to superoxide dismutase and associated structural changes impairing antioxidant activity: A coupled molecular docking and dynamics simulation approach.
Article Snippet: Phthalic acid esters (PAEs) are plasticizers known to increase oxidative stress by impairing antioxidant defenses, including superoxide dismutase (SOD) activity.. Since oxidative stress plays a critical role in disease development, the disruption of SOD function by PAEs presents a significant concern.. However, the precise molecular mechanisms underlying the regulation of SOD activity remain unclear.

Article Title:
Article Snippet: [12] C. B. Zhang, D. Offenberg, B. Roth, M. A. Wilson, and S. Schiller, Molecular-dynamics simulations of cold single-species and multispecies ion ensembles in a linear paul trap, Phys.

Article Title: Guanine Crystallization by Particle Attachment.
Article Snippet: Faraday Discuss 2015, 179, 291−307. (18) Salvalaglio, M.; Perego, C.; Giberti, F.; Mazzotti, M.; Parrinello, M. Molecular-Dynamics Simulations of Urea Nucleation from Aqueous Solution.

Diffusion-based Assay:

Article Title: Modeling Complex Proton Transport PhenomenaExploring the Limits of Fine-Tuning and Transferability of Foundational Machine-Learned Force Fields
Article Snippet: .. Additional figures visualizing the radial distribution functions (RDFs) obtained from molecular-dynamics simulations with various MACE models, including comparisons of anionic and cationic O–H peaks and the corresponding similarity coefficients quantifying agreement with ab initio molecular-dynamics (AIMD) results; tables of similarity coefficients (SC) for all bond-pair combinations in both CDP and CPP systems, comparing MACE foundation and fine-tuned models; tables summarizing root-mean-square error (RMSE) metrics for energy and force predictions of each MACE model after training for CDP and CPP; tables comparing MACE-predicted energies and forces against density-functional theory (DFT) reference calculations for CDP and CPP; a figure illustrating the Arrhenius analysis of temperature-dependent diffusion coefficients used to extract the proton-diffusion activation energy; and a table reporting the average number of proton jumps per hydrogen atom per picosecond in both AIMD and fine-tuned MACE simulations ( PDF ) ..

Activation Assay:

Polymer:

Article Title: Polymer sailing on rafts within lipid membranes.
Article Snippet: .. T. G. Desai, P. Keblinski, S. K. Kumar, S. Granick, Molecular-dynamics simulations of the transport properties of a single polymer chain in two dimensions. ..

Solvent:

Article Title: A rationale approach in developing proline based small peptide as U-shaped analogues of arachidonic acid: Dual inhibitors of cyclooxygenase-2 and 5-lipoxygenase for developing anti-inflammatory agents.
Article Snippet: Guided by the molecular modelling studies, here, we report the development of small molecules containing ProPro, Gly-Pro-Pro ester motifs as dual inhibitors of COX-2 and 5-LOX enzymes.. The synthesized compounds exhibited potent inhibitory activities against COX-2 and 5-LOX, with IC50 values in nanomolar range.. Lineweaver-Burk plot analysis revealed that these molecules act as competitive inhibitors of COX-2 and 5-LOX.