Mathematical quantification of binding complementarity using intersection surface area (ISA) and geometric sensitivity index (GSI).

doi:10.1007/s10822-026-00916-0

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

Community

Back to search

Article

Mathematical quantification of binding complementarity using intersection surface area (ISA) and geometric sensitivity index (GSI).

Journal of computer-aided molecular design - 1 Sept 2026

Kim Grace, Kim Dongyung

Abstract excerpt

The R292K mutation in Influenza Neuraminidase (NA) significantly hinders the efficacy of clinical inhibitors, yet the physical basis of this resistance remains under-explored. In this study, we introduce a novel computational framework integrating Molecular Dynamics (MD) simulations with a geometric Intersection Surface Area (ISA) model. Our results demonstrate that the R292K mutation induces a structural...

Read the complete abstract on PubMed

Topics

Neuraminidase
Molecular Dynamics Simulation
Zanamivir
Antiviral Agents
Mutation
Humans
Enzyme Inhibitors

Methodology Data sources Editorial policy Privacy Delete account & data About Contact Helena Bioinformatics

Drug Resistance, Viral

Binding Sites

Protein Binding

Thermodynamics

Viral Proteins

Influenza, Human

Influenza A virus

Source

Open in PubMed

Identifiers

PMID: 42678456
DOI: 10.1007/s10822-026-00916-0

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 24 Oct 2026.

Related research

Semantic proximity does not establish scientific evidence. Graph snapshot: 2026-09-29.

Research trail→

Click a neighbor to travelStep 1 · 12 closest

Mathematical quantification of binding complementarity using intersection surface area (ISA) and geometric sensitivity index (GSI).PMID 42678456Read ↗

Mathematical Quantification of Binding Complementarity using Intersection Surface Area (ISA) and Geometric Sensitivity Index (GSI)Semantic proximity Read ↗

Peramivir binding affinity with influenza A neuraminidase and research on its mutations using an induced-fit docking approach.Semantic proximity Read ↗

Profiling Molecular Simulations of SARS-CoV-2 Main Protease (Mpro) Binding to Repurposed Drugs Using Neural Network Force FieldsSemantic proximity Read ↗

Comparative binding energy (COMBINE) analysis of influenza neuraminidase-inhibitor complexes.Semantic proximity Read ↗

In Silico Studies Reveal Peramivir and Zanamivir as an Optimal Drug Treatment Even If H7N9 Avian Type Influenza Virus Acquires Further Resistance.Semantic proximity Read ↗

Zika virus NS1 structure reveals diversity of electrostatic surfaces among flavivirusesSemantic proximity Read ↗

Novel Neuraminidase Inhibitors: Identification, Biological Evaluation and Investigations of the Binding ModeSemantic proximity Read ↗

Deciphering the interaction surface between the West Nile virus NS3 and NS5 proteinsSemantic proximity Read ↗

Theoretical studies on the susceptibility of oseltamivir against variants of 2009 A/H1N1 influenza neuraminidase.Semantic proximity Read ↗

Computational assay of H7N9 influenza neuraminidase reveals R292K mutation reduces drug binding affinity.Semantic proximity Read ↗

Study of Tamiflu sensitivity to variants of A/H5N1 virus using different force fields.Semantic proximity Read ↗

Structural analysis of the novel influenza A (H7N9) viral Neuraminidase interactions with current approved neuraminidase inhibitors Oseltamivir, Zanamivir, and Peramivir in the presence of mutation R289K.Semantic proximity Read ↗

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