ReviewMethods in molecular biology (Clifton, N.J.)2024
Applications of Molecular Dynamics Simulations in Drug Discovery.
Review in Methods in molecular biology (Clifton, N.J.), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 32 papers.
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Who cites it
32 citing papers in PubMed.
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- A Fivefold Maximum Drug-Likeness Strategy for Prioritizing Antibacterial Candidates AgainstPharmaceuticals (Basel, Switzerland) · 2026Article
- Unleashing the immune arsenal: development of broad spectrum multiepitope bluetongue vaccine targeting conserved T cell epitopes of structural proteins.BMC genomics · 2026Article
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- 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
- Repurposing of natural products for spinocerebellar ataxia type 3 using integrated network pharmacology and in silico approaches.Scientific reports · 2026Article
- Identification of Antibacterial Hits Associated with Penicillin-Binding Protein 2 inDrug design, development and therapy · 2026Article
- Discovery of Polyphenolic Compounds fromCurrent computer-aided drug design · 2026Article
- Article
- Exploiting the Achilles' heel of cancer through a structure-based drug-repurposing approach and experimental validation of top drugs using the TRAP assay.Molecular diversity · 2025Article
- Pharmacological considerations for next-generation protein therapeutics in cardiovascular disease.The Journal of pharmacology and experimental therapeutics · 2025Review
- Integrated In Vitro and In Silico Evaluation of the Antimicrobial and Cytotoxic Potential ofInternational journal of molecular sciences · 2025Article
- Computational Discovery of Aggregation-Mediated Dipeptide Inhibitors Targeting PHLDA1 for Cardiovascular Therapy.ACS omega · 2025Article
- Mutational landscapes of HNF MODY gene products display a wide distribution with functional implications.Endocrine connections · 2025Review
- A Review of In Silico and In Vitro Approaches in the Fight Against Carbapenem-Resistant Enterobacterales.Journal of clinical laboratory analysis · 2025Review
- Article
- FDI-6 inhibits VEGF-B expression in metastatic breast cancer: a combined in vitro and in silico study.Molecular diversity · 2025Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In the current drug development process, molecular dynamics (MD) simulations have proven to be very useful. This chapter provides an overview of the current applications of MD simulations in drug discovery, from detecting protein druggable sites and validating drug docking outcomes to exploring protein conformations and investigating the influence of mutations on its structure and functions. In addition, this chapter emphasizes various strategies to improve the conformational sampling efficiency in molecular dynamics simulations. With a growing computer power and developments in the production of force fields and MD techniques, the importance of MD simulations in helping the drug development process is projected to rise significantly in the future.
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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.