ArticleIn silico pharmacology2014
Molecular dynamics simulations: from structure function relationships to drug discovery.
Article in In silico pharmacology, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 45 papers, 1 of them a synthesis that pooled it.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
45 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Emerging role of artificial intelligence in therapeutics for COVID-19: a systematic review.Journal of biomolecular structure & dynamics · 2022Pooled it
- Molecular dynamics and evolutionary conservation of FUL-SOC1 regulatory interactions in polyploid Brassica juncea.Functional & integrative genomics · 2026Article
- Identification of Enhanced Cyclooxygenase-2 (COX-2) Inhibitors Beyond Curcumin Through Virtual Screening to Target Inflammation-Related Metabolic Complications.International journal of molecular sciences · 2026Article
- Probing the Inhibitory Potential of Halogenated Symmetrical Formamidine Against MAO-A and MAO-B: Structural Elucidation, Molecular Dynamic Simulation and DFT Computational Studies.Chemistry & biodiversity · 2025Article
- Simulation of the trimeric globular head of C1q reveals temperature-sensitive network: implications for inflammation.Journal of molecular modeling · 2025Article
- Mechanistic Exploration ofBioMed research international · 2025Article
- An integrated immunoinformatic approach to design a novel multiepitope chimeric vaccine againstFrontiers in immunology · 2025Article
- Anti-Tyrosinase and Radical Scavenging Activities of Selected Cassipourea Plants and Isolated 7-Methoxygeranin A: Traditional Use as Skin Lighteners.Journal of experimental pharmacology · 2025Article
- Molecular mechanisms underlying enhanced ACE-2-RBD stability in SARS-CoV-2 variants: The impact of key SARS-CoV-2 RBD mutations.Computational and structural biotechnology reports · 2025Article
- The Role of ABCB1, ABCG2, and SLC Transporters in Pharmacokinetic Parameters of Selected Drugs and Their Involvement in Drug-Drug Interactions.Membranes · 2024Review
- Computational Fluid-Structure Interaction in Microfluidics.Micromachines · 2024Review
- Evaluating the Therapeutic Potential of Curcumin and Synthetic Derivatives: A Computational Approach to Anti-Obesity Treatments.International journal of molecular sciences · 2024Article
- Article
- Exploring the therapeutic potential of prolinamides as multi-targeted agents for Alzheimer's disease treatment: molecular docking and molecular dynamic simulation studies.In silico pharmacology · 2024Article
- Novel Complex of Zinc (II) Dichloroethylenediamine: Synthesis, Characterization, In-silico, and In-vitro Evaluation against Cervical Cancer Cells.Asian Pacific journal of cancer prevention : APJCP · 2023Article
- Effects of Nitro-Oxidative Stress on Biomolecules: Part 1-Non-Reactive Molecular Dynamics Simulations.Biomolecules · 2023Review
- Inhibitory mechanism of clioquinol and its derivatives at the exopeptidase site of human angiotensin-converting enzyme-2 and receptor binding domain of SARS-CoV-2 viral spike.Journal of biomolecular structure & dynamics · 2023Article
- Molecular Modeling Identification of Key Secondary Metabolites fromEvidence-based complementary and alternative medicine : eCAM · 2023Article
- Molecular Dynamics Study on Selected Bioactive Phytochemicals as Potential Inhibitors of HIV-1 Subtype C Protease.Metabolites · 2022Article
- Repurposing drugs and identification of inhibitors of integral proteins (spike protein and main protease) of SARS-CoV-2.Journal of biomolecular structure & dynamics · 2022Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Molecular dynamics (MD) simulation is an emerging in silico technique with potential applications in diverse areas of pharmacology. Over the past three decades MD has evolved as an area of importance for understanding the atomic basis of complex phenomena such as molecular recognition, protein folding, and the transport of ions and small molecules across membranes. The application of MD simulations in isolation and in conjunction with experimental approaches have provided an increased understanding of protein structure-function relationships and demonstrated promise in drug discovery.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.