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Molecular Dynamics Inc molecular dynamics simulation software
Results of <t>molecular</t> <t>dynamics</t> <t>simulation.</t> (A) RMSD variation curve; (B) fluctuation of amino acid residues; (C) Rg curve; (D) SASA fluctuation curve; (E) Number of H bonds. RMSD, root mean square deviation; RMSF, root mean square fluctuation; Rg, gyration; SASA, solvent-accessible surface area; H-bonds, hydrogen bonds.
Molecular Dynamics Simulation Software, 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/dynamic+system+simulation+software/dynamics+molecular+simulation+software/pmc12612657-297-12-12
Average 86 stars, based on 1 article reviews
molecular dynamics simulation software - by Bioz Stars, 2026-10
86/100 stars

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1) Product Images from "Dihydroalterperylenol from endophytic fungus Alternaria semiverrucosa and its antitumour activity uncovered by transcriptome analysis, molecular docking and molecular dynamics simulations"

Article Title: Dihydroalterperylenol from endophytic fungus Alternaria semiverrucosa and its antitumour activity uncovered by transcriptome analysis, molecular docking and molecular dynamics simulations

Journal: Molecular Medicine Reports

doi: 10.3892/mmr.2025.13740

Results of molecular dynamics simulation. (A) RMSD variation curve; (B) fluctuation of amino acid residues; (C) Rg curve; (D) SASA fluctuation curve; (E) Number of H bonds. RMSD, root mean square deviation; RMSF, root mean square fluctuation; Rg, gyration; SASA, solvent-accessible surface area; H-bonds, hydrogen bonds.
Figure Legend Snippet: Results of molecular dynamics simulation. (A) RMSD variation curve; (B) fluctuation of amino acid residues; (C) Rg curve; (D) SASA fluctuation curve; (E) Number of H bonds. RMSD, root mean square deviation; RMSF, root mean square fluctuation; Rg, gyration; SASA, solvent-accessible surface area; H-bonds, hydrogen bonds.

Techniques Used: Solvent

Molecular dynamics simulation energy analysis. (A) Energy contribution of each amino acid residue in the protein-ligand complex (BMP2-1rew); (B) Total binding energy of the protein-ligand complex (BMP2-1rew); (C) Energy contribution of each amino acid residue in the protein-ligand complex (ID1-6mgn); (D) Total binding energy of the protein-ligand complex (ID1-6mgn); (E) Energy contribution of each amino acid residue in the protein-ligand complex (TGIF2-2dmn); (F) Total binding energy of the protein-ligand complex (TGIF2-2dmn).
Figure Legend Snippet: Molecular dynamics simulation energy analysis. (A) Energy contribution of each amino acid residue in the protein-ligand complex (BMP2-1rew); (B) Total binding energy of the protein-ligand complex (BMP2-1rew); (C) Energy contribution of each amino acid residue in the protein-ligand complex (ID1-6mgn); (D) Total binding energy of the protein-ligand complex (ID1-6mgn); (E) Energy contribution of each amino acid residue in the protein-ligand complex (TGIF2-2dmn); (F) Total binding energy of the protein-ligand complex (TGIF2-2dmn).

Techniques Used: Residue, Binding Assay

Free energy landscape of molecular dynamics simulation. (A) BMP2-1rew; (B) ID1-6mgn and (C) TGIF2-2dmn. RMSD, root mean square deviation
Figure Legend Snippet: Free energy landscape of molecular dynamics simulation. (A) BMP2-1rew; (B) ID1-6mgn and (C) TGIF2-2dmn. RMSD, root mean square deviation

Techniques Used:

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Article Snippet: coagulation dysfunction, a common hematologic disorder with unclear pathogenesis, is influenced by environmental factors. sodium dehydroacetate (sDa), a widely used preservative with high environmental mobility and persistence, has become an emerging organic contaminant and is increasingly recognized for its potential to disrupt immune homeostasis and induce coagulation abnormalities, yet its specific mechanisms remain poorly understood. in this study, we employed an integrated computational approach—combining network toxicology, machine learning (lassO and XGBoost), bioinformatics, molecular docking, and molecular dynamics simulations—to systematically investigate sDa-induced coagulation dysfunction.. We identified 191 potential targets, with significant enrichment in cancer-related pathways, atherosclerosis, and proteoglycans in cancer.. Met proto-oncogene (Met) emerged as a core target through machine learning. analysis of a colorectal cancer dataset (Gse52060) revealed elevated Met expression in patients with coagulation dysfunction, and receiver operating characteristic analysis indicated its strong diagnostic value (area under the curve = 0.856).

Article Title: Dihydroalterperylenol from endophytic fungus Alternaria semiverrucosa and its antitumour activity uncovered by transcriptome analysis, molecular docking and molecular dynamics simulations.
Article Snippet: .. MY and Yl developed the methodology. lH and ZH were responsible for the application and implementation of the Molecular dynamics simulation software. ..

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Article Title: Dihydroalterperylenol from endophytic fungus Alternaria semiverrucosa and its antitumour activity uncovered by transcriptome analysis, molecular docking and molecular dynamics simulations
Article Snippet: .. LH and ZH were responsible for the application and implementation of the Molecular dynamics simulation software. ..

Article Title: Interface modification of fluopyram-loaded microcapsules using Fe3+/lignosulfonate via coordination and electrostatic interactions to improve nematicide rhizosphere utilization
Article Snippet: Functional carriers play an important role in the efficient delivery and release of pesticides.. Herein, fluopyramloaded microcapsules (MCs) were prepared via interface polymerization for plant root-knot nematode (RKN) control.. After microencapsulation, the crystal level of fluopyram decreases and its molecular degrees of freedom increases.

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Article Snippet: We propose a strategy of multiscale analysis to predict enhancements in fracture toughness of thermoplastic/epoxy blends by the plastic yield of toughening agents.. As main mechanisms of toughness enhancement of thermoplastic/epoxy blends, we considered plastic deformation in the material near the macroscopic crack tip, and particle bridging in the crack wake.. The proposed multiscale model is validated through the reported experimental data.

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Article Title: Development of an Electrostatically Anchored Three-Dimensional Cross-Linked Gel System for Water-Channeling Control in Reservoirs with Severe Water Channeling
Article Snippet: Molecular dynamics can simulate physical phenomena and physical processes that cannot be investigated by modern physical experimental methods, which can help in the development of new theories and the study the path of chemical reactions, transition states, reaction mechanisms, etc., instead of relying on previous experiments such as chemical synthesis, structural analysis, physical testing, etc., to carry out the design of new materials, shorten the cycle of development of new materials, and reduce the development cost. .. Due to the above advantages, molecular dynamics simulation technology has become a very important method and tool in many fields such as drug molecular design, new material design, polymer synthesis, etc. ..



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Image Search Results


Results of molecular dynamics simulation. (A) RMSD variation curve; (B) fluctuation of amino acid residues; (C) Rg curve; (D) SASA fluctuation curve; (E) Number of H bonds. RMSD, root mean square deviation; RMSF, root mean square fluctuation; Rg, gyration; SASA, solvent-accessible surface area; H-bonds, hydrogen bonds.

Journal: Molecular Medicine Reports

Article Title: Dihydroalterperylenol from endophytic fungus Alternaria semiverrucosa and its antitumour activity uncovered by transcriptome analysis, molecular docking and molecular dynamics simulations

doi: 10.3892/mmr.2025.13740

Figure Lengend Snippet: Results of molecular dynamics simulation. (A) RMSD variation curve; (B) fluctuation of amino acid residues; (C) Rg curve; (D) SASA fluctuation curve; (E) Number of H bonds. RMSD, root mean square deviation; RMSF, root mean square fluctuation; Rg, gyration; SASA, solvent-accessible surface area; H-bonds, hydrogen bonds.

Article Snippet: LH and ZH were responsible for the application and implementation of the Molecular dynamics simulation software.

Techniques: Solvent

Molecular dynamics simulation energy analysis. (A) Energy contribution of each amino acid residue in the protein-ligand complex (BMP2-1rew); (B) Total binding energy of the protein-ligand complex (BMP2-1rew); (C) Energy contribution of each amino acid residue in the protein-ligand complex (ID1-6mgn); (D) Total binding energy of the protein-ligand complex (ID1-6mgn); (E) Energy contribution of each amino acid residue in the protein-ligand complex (TGIF2-2dmn); (F) Total binding energy of the protein-ligand complex (TGIF2-2dmn).

Journal: Molecular Medicine Reports

Article Title: Dihydroalterperylenol from endophytic fungus Alternaria semiverrucosa and its antitumour activity uncovered by transcriptome analysis, molecular docking and molecular dynamics simulations

doi: 10.3892/mmr.2025.13740

Figure Lengend Snippet: Molecular dynamics simulation energy analysis. (A) Energy contribution of each amino acid residue in the protein-ligand complex (BMP2-1rew); (B) Total binding energy of the protein-ligand complex (BMP2-1rew); (C) Energy contribution of each amino acid residue in the protein-ligand complex (ID1-6mgn); (D) Total binding energy of the protein-ligand complex (ID1-6mgn); (E) Energy contribution of each amino acid residue in the protein-ligand complex (TGIF2-2dmn); (F) Total binding energy of the protein-ligand complex (TGIF2-2dmn).

Article Snippet: LH and ZH were responsible for the application and implementation of the Molecular dynamics simulation software.

Techniques: Residue, Binding Assay

Free energy landscape of molecular dynamics simulation. (A) BMP2-1rew; (B) ID1-6mgn and (C) TGIF2-2dmn. RMSD, root mean square deviation

Journal: Molecular Medicine Reports

Article Title: Dihydroalterperylenol from endophytic fungus Alternaria semiverrucosa and its antitumour activity uncovered by transcriptome analysis, molecular docking and molecular dynamics simulations

doi: 10.3892/mmr.2025.13740

Figure Lengend Snippet: Free energy landscape of molecular dynamics simulation. (A) BMP2-1rew; (B) ID1-6mgn and (C) TGIF2-2dmn. RMSD, root mean square deviation

Article Snippet: LH and ZH were responsible for the application and implementation of the Molecular dynamics simulation software.

Techniques: