Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Molecular surface representations by sparse critical points

S L Lin1, R Nussinov, D Fischer

  • 1Laboratory of Mathematical Biology, National Cancer Institute-FCRF, Maryland 21702.

Proteins
|January 1, 1994
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Time-resolved 3D momentum spectroscopy in continuous wave atomic photoionization experiments.

The Review of scientific instruments·2025
Same author

Genetic architecture and genomic prediction for yield, winter damage, and digestibility traits in timothy (Phleum pratense L.) using genotyping-by-sequencing data.

TAG. Theoretical and applied genetics. Theoretische und angewandte Genetik·2025
Same author

Incorporating the concept of overtransfusion into hemovigilance monitoring: An expert-based definition and criteria from the International HIT-OVER Forum.

Transfusion·2024
Same author

Microplastic-antifouling paint particle contamination alters microbial communities in surrounding marine sediment.

The Science of the total environment·2024
Same author

[Prehospital postcardiac-arrest-sedation and -care in the Federal Republic of Germany-a web-based survey of emergency physicians].

Medizinische Klinik, Intensivmedizin und Notfallmedizin·2023
Same author

Reaction microscope for investigating ionization dynamics of weakly bound alkali dimers.

The Review of scientific instruments·2022
Same journal

Engineered HSP90-MP65 Bivalent Fusion Antigen: A Novel Vaccine Candidate Against Invasive Candidiasis.

Proteins·2026
Same journal

Physics-Based Energy Functions for Computational Protein Design.

Proteins·2026
Same journal

Impact of Stabilizing Osmolytes on the Conformational Dynamics of Human and Rat Islet Amyloid Polypeptides.

Proteins·2026
Same journal

Stabilization of Bone Morphogenetic Protein-2 at Physiological pH: Contrasting Roles of CHAPS and Arginine in Aggregation Inhibition.

Proteins·2026
Same journal

Structural Insights Into the Function of Leishmania major Adenylosuccinate Lyase.

Proteins·2026
Same journal

Generalizing the Gaussian Network Model: Spanning-Tree Thermodynamics Shows Entropy-Driven KRAS Activation.

Proteins·2026
See all related articles

A new molecular surface representation uses critical points to efficiently describe molecular shapes. This method enables accurate protein-protein and protein-small molecule docking for molecular recognition and visualization.

Area of Science:

  • Computational chemistry
  • Structural biology
  • Biophysics

Background:

  • Accurate molecular surface representation is crucial for understanding molecular interactions.
  • Existing methods may be computationally intensive or lack conciseness.
  • Efficiently characterizing molecular surfaces aids in drug discovery and structural analysis.

Purpose of the Study:

  • To define a novel, concise molecular surface representation.
  • To demonstrate the utility of this representation in key computational tasks.
  • To enable accurate and efficient molecular docking.

Main Methods:

  • Development of a critical point-based molecular surface descriptor.
  • Implementation of the representation for shape and characteristic analysis.

Related Experiment Videos

  • Application of the representation to protein-protein and protein-small molecule docking algorithms.

    • Main Results:

    • The critical point representation accurately captures essential surface features with a limited number of points.
    • The representation facilitates precise and concise descriptions of molecular surfaces.
    • Achieved accurate and efficient outcomes in protein-protein and protein-small molecule docking simulations.

    Conclusions:

    • The novel molecular surface representation is effective for computational tasks.
    • This approach offers a promising tool for molecular recognition and visualization.
    • The method has significant implications for accelerating drug discovery and structural biology research.