Search Results - "Simulation"

Iterative Design of an Educational Telemedicine Simulation: Addressing Usability Issues to Enhance the Simulation.

Authors: Monkman H Homco J Bellavia K et al.

Source: Studies in health technology and informatics [Stud Health Technol Inform] 2026 May 21; Vol. 336, pp. 2130-2134.

Publication Type: Journal Article

Journal Info: Publisher: IOS Press Country of Publication: Netherlands NLM ID: 9214582 Publication Model: Print Cited Medium: Internet ISSN: 1879-8365 (Electronic) Linking ISSN: 09269630 NLM ISO Abbreviation: Stud Health Technol Inform Subsets: MEDLINE

Characterization of the random positioning machine as a microgravity simulator for biological applications.

Authors: Pica A Uras G Porco IG et al.

Source: PloS one [PLoS One] 2026 Jun 16; Vol. 21 (6), pp. e0351320. Date of Electronic Publication: 2026 Jun 16 (Print Publication: 2026).

Publication Type: Journal Article

Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE

Exploring the Mechanism of Umami Peptide Binding with the T1R1/T1R3 Receptor via Molecular Dynamics Simulations.

Authors: Lu C Wu B Xu X et al.

Source: Molecules (Basel, Switzerland) [Molecules] 2026 Jun 16; Vol. 31 (12). Date of Electronic Publication: 2026 Jun 16.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Computational analysis and molecular dynamics insights into deleterious SNPs of the HFE gene.

Authors: Islam MS Tanha TH Zarin N et al.

Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2026 Jun; Vol. 44 (9), pp. 4497-4520. Date of Electronic Publication: 2025 Nov 24.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

Discovery of Natural α-Glucosidase Inhibitors from Hericium erinaceus Through Integrated Isolation, Structural Characterization, In Vitro Evaluation, and Molecular Dynamics Simulations.

Authors: Miao X Kong X Shang X et al.

Source: Molecules (Basel, Switzerland) [Molecules] 2026 May 11; Vol. 31 (10). Date of Electronic Publication: 2026 May 11.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Azoreductases of Pseudomonas sp. PNPG3: a bioinformatics and molecular simulation study for azo dye detoxification.

Authors: Alam SA Saha P

Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2026 May; Vol. 44 (8), pp. 3947-3963. Date of Electronic Publication: 2025 Sep 19.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

Prediction and assessment of energetically-favored binding orientation of cannabidiol at hNav1.1 channel using all-atom molecular dynamics simulations.

Authors: Chaturvedi K Bledsoe KS Pandey P et al.

Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2026 Jul; Vol. 44 (10), pp. 4700-4709. Date of Electronic Publication: 2025 Mar 19.

Publication Type: Journal Article

Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

Toxicity analysis of food contaminants based on network toxicology and molecular docking: A case study of Zearalenone.

Authors: Xu X Miao R Xu P et al.

Source: PloS one [PLoS One] 2026 Jun 26; Vol. 21 (6), pp. e0349937. Date of Electronic Publication: 2026 Jun 26 (Print Publication: 2026).

Publication Type: Journal Article

Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE

Discovery and Putative Perception Mechanisms of Novel Umami Peptides from Ruditapes philippinarum Cooking Liquid: In Silico Screening, Molecular Docking, Sensory Evaluation, and STC-1 Cell-Based Validation.

Authors: Wang R Sun Q Zhang S et al.

Source: Molecules (Basel, Switzerland) [Molecules] 2026 Jun 22; Vol. 31 (12). Date of Electronic Publication: 2026 Jun 22.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Molecular Dynamics Analysis of the Stereoselective Recognition of Myo-Inositol and D-Chiro-Inositol in a Protein-Based Biosensor.

Authors: Rizzo F De Smaele E Isidori AM

Source: Sensors (Basel, Switzerland) [Sensors (Basel)] 2026 Jun 12; Vol. 26 (12). Date of Electronic Publication: 2026 Jun 12.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101204366 Publication Model: Electronic Cited Medium: Internet ISSN: 1424-8220 (Electronic) Linking ISSN: 14248220 NLM ISO Abbreviation: Sensors (Basel) Subsets: MEDLINE

Structure-based pharmacophore modeling, high-throughput screening, and molecular dynamics identify a novel DrugBank-derived HIV-1 protease inhibitor.

Authors: Khazaal Nazal AS Rashid Alrashedi AM Risan Al-Iessa LA et al.

Source: PloS one [PLoS One] 2026 Jun 12; Vol. 21 (6), pp. e0336765. Date of Electronic Publication: 2026 Jun 12 (Print Publication: 2026).

Publication Type: Journal Article

Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE

Molecular insights into TGF-B signalling pathway disruption by non-synonymous SNPs variants in COPD: an in silico and molecular dynamics simulation study.

Authors: Mahajan N Singh S Chopra V et al.

Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2026 Jun; Vol. 44 (9), pp. 4459-4479. Date of Electronic Publication: 2025 Oct 14.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

Molecular dynamics investigation of single nucleotide polymorphism-driven variations in GSTP1 phosphorylation and substrate interaction.

Authors: Shahwar DE Usama Khan Z et al.

Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2026 Jun; Vol. 44 (9), pp. 4654-4665. Date of Electronic Publication: 2026 Jan 22.

Publication Type: Journal Article

Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

Integrated In Silico Prioritization of Antidiabetic Phytochemicals from Uvaria chamae P. Beauv. Based on Docking, Induced-Fit Docking, QSAR, and ADMET Analyses.

Authors: Sovegnon T Fagla SM Legba BB et al.

Source: Molecules (Basel, Switzerland) [Molecules] 2026 May 29; Vol. 31 (11). Date of Electronic Publication: 2026 May 29.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

In Silico Studies of Potent Tyrosine Kinase Inhibitors: Molecular Docking and Pharmacophore Modeling Approaches.

Authors: Mavridis E Pontiki E Hadjipavlou-Litina D

Source: Molecules (Basel, Switzerland) [Molecules] 2026 May 16; Vol. 31 (10). Date of Electronic Publication: 2026 May 16.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations.

Authors: Zhang J Zhang B Feng H et al.

Source: PloS one [PLoS One] 2026 May 14; Vol. 21 (5), pp. e0346627. Date of Electronic Publication: 2026 May 14 (Print Publication: 2026).

Publication Type: Journal Article

Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE

Structural Determinants of PARP1 Selectivity from Molecular Dynamics Analysis of PARP1 and PARP2 Complexes.

Authors: Shkil DO Chesnokova NA Ivashchenko AA et al.

Source: Molecules (Basel, Switzerland) [Molecules] 2026 May 09; Vol. 31 (10). Date of Electronic Publication: 2026 May 09.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE; In Process

Phytochemical Profiling of Mulberry Diels-Alder Adducts as Selective Butyrylcholinesterase Inhibitors: In Vitro Activity, Molecular Docking, and Molecular Dynamics Simulation.

Authors: Cui X Zhu XC Yao SQ et al.

Source: Molecules (Basel, Switzerland) [Molecules] 2026 May 08; Vol. 31 (10). Date of Electronic Publication: 2026 May 08.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Binding of low rank coal polycyclic aromatic hydrocarbons with ABTS mediated bacterial laccase: insight from molecular simulations.

Authors: Wang F Zhang L Song Z et al.

Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2026 May; Vol. 44 (8), pp. 4133-4147. Date of Electronic Publication: 2026 Jan 23.

Publication Type: Journal Article

Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

Computational design of carbohydrate binding modules-fused PETase like enzyme for enhanced polycaprolactone (PCL) degradation: structural insights, molecular dynamics, and QM/MM simulations.

Authors: Ahmed N Abdjan MI Aminah NS et al.

Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2026 May; Vol. 44 (8), pp. 4148-4175. Date of Electronic Publication: 2026 Jan 28.

Publication Type: Journal Article

Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE