ArticleJournal of computer-aided molecular design2012
The future of molecular dynamics simulations in drug discovery.
Article in Journal of computer-aided molecular design, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 100 papers.
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Who cites it
100 citing papers in PubMed.
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- Discovery of compound candidates for the treatment of allergic diseases: integration of DFT analyses, molecular docking, molecular dynamics simulations, and ADMET profiling.BMC pharmacology & toxicology · 2026Article
- Bioinformatics-Guided structural characterization and immunogenicity assessment of multi-epitope vaccine candidates against Zika virus.Journal, genetic engineering & biotechnology · 2026Article
- Evolution from Composome to RNA Replicase.Life (Basel, Switzerland) · 2026Review
- Antiviral Activity of Ethyl Gallate Against Zika Virus: In Vitro and In Silico Studies.International journal of molecular sciences · 2025Article
- Molecular Dynamics Simulations and Their Novel Applications in Drug Delivery for Cancer Treatment: A Review.Annals of biomedical engineering · 2025Review
- Feature-Guided Machine Learning for Studying Passive Blood-Brain Barrier Permeability to Aid Drug Discovery.International journal of molecular sciences · 2025Article
- In-Silico discovery of novel cephalosporin antibiotic conformers via ligand-based pharmacophore modelling and de novo molecular design.Journal, genetic engineering & biotechnology · 2025Article
- Efficient Multistate Free-Energy Calculations with QM/MM Accuracy Using Replica-Exchange Enveloping Distribution Sampling.The journal of physical chemistry. B · 2025Article
- Fabrication, characterization, and docking studies of furosemide-loaded nanosponges using the emulsion solvent diffusion method.Nanomedicine (London, England) · 2025Article
- Targeting Nudix Hydrolase 5 with Bioactive Flavonoids: Molecular Dynamics and Docking Studies for Breast Cancer Therapy.Cell biochemistry and biophysics · 2025Article
- Loganic Acid Alleviates the Olfactory-Brain NLRP3 Inflammasome Activation and Rescues Dopaminergic Neurons in Experimental Models of Parkinson's Disease.Journal of neuroimmune pharmacology : the official journal of the Society on NeuroImmune Pharmacology · 2025Article
- Exploration of leads from bis-indole based triazine derivatives targeting human aldose reductase in diabetic type 2: in-silico approaches.3 Biotech · 2025Article
- Targeting SARS-CoV-2 main protease: a comprehensive approach using advanced virtual screening, molecular dynamics, and in vitro validation.Virology journal · 2024Article
- Automatic molecular fragmentation by evolutionary optimisation.Journal of cheminformatics · 2024Article
- ExploringHeliyon · 2024Article
- Structure-based pharmacophore modeling for precision inhibition of mutant ESR2 in breast cancer: A systematic computational approach.Cancer medicine · 2024Article
- MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics.Journal of computer-aided molecular design · 2024Article
40 more citing papers are in PubMed but not listed here.
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Authors and funding
2 authors.
Funding
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Abstract
Molecular dynamics simulations can now track rapid processes--those occurring in less than about a millisecond--at atomic resolution for many biologically relevant systems. These simulations appear poised to exert a significant impact on how new drugs are found, perhaps even transforming the very process of drug discovery. We predict here future results we can expect from, and enhancements we need to make in, molecular dynamics simulations over the coming 25 years, and in so doing set out several Grand Challenges for the field. In the context of the problems now facing the pharmaceutical industry, we ask how we can best address drug discovery needs of the next quarter century using molecular dynamics simulations, and we suggest some possible approaches.
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