Discover Community Create You

Loading publication...

Noodle always counts identifier-free feature events for service operation. With your permission, Google Analytics can also estimate audience and engagement. Search text, publication identifiers, cookies, IP addresses and browser fingerprints are never included in Noodle's first-party event counters.

Privacy details

Article

Applications of Molecular Dynamics Simulations in Drug Discovery.

Methods in molecular biology (Clifton, N.J.) - 1 Jan 2024

AlRawashdeh Sara, Barakat Khaled H

Abstract excerpt

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...

Read the complete abstract on PubMed

Topics

Share this publication in a Topic to start or enrich a Post.

Share to Drug Discovery
Share to Molecular Dynamics Simulation
Share to Mutation

Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

Share to Protein Conformation

Source

Identifiers

PMID: 37676596
DOI: 10.1007/978-1-0716-3441-7_7

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 3 Sept 2026.

Related research

Semantic proximity does not establish scientific evidence.

Research trail→

Click a neighbor to travelStep 1 · 12 closest

Applications of Molecular Dynamics Simulations in Drug Discovery.PMID 37676596Read ↗

Molecular dynamics simulation for rational protein engineering: Present and future prospectus.Semantic proximity Read ↗

Molecular Dynamics: New Frontier in Personalized Medicine.Semantic proximity Read ↗

Molecular dynamics simulations to investigate Mycobacterium tuberculosis DNA-gyrase-fluoroquinolone complexes.Semantic proximity Read ↗

Application of Computational Methods in Understanding Mutations in Mycobacterium tuberculosis Drug ResistanceSemantic proximity Read ↗

In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2Semantic proximity Read ↗

Dynamics, a Powerful Component of Current and Future in Silico Approaches for Protein Design and Engineering.Semantic proximity Read ↗

Molecular dynamics simulations in biology.Semantic proximity Read ↗

Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD.Semantic proximity Read ↗

Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMDSemantic proximity Read ↗

Current updates on computer aided protein modeling and designing.Semantic proximity Read ↗

Applications of computer-aided approaches in the development of hepatitis C antiviral agentsSemantic proximity Read ↗

Molecular dynamics studies on HIV-1 protease drug resistance and folding pathways.Semantic proximity Read ↗

⌁Select a neighboring publication to make it the new centre.