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

Computer-aided molecular design.

J A McCammon1

  • 1Department of Chemistry, University of Houston, TX 77004.

Science (New York, N.Y.)
|October 23, 1987
PubMed
Summary
This summary is machine-generated.

Theoretical chemistry uses computer simulations to accurately predict molecular properties and design new molecules. Advanced methods like thermodynamic cycle-perturbation and Brownian reactive dynamics aid in understanding molecular recognition and reactivity.

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

RPYFMM: Parallel Adaptive Fast Multipole Method for Rotne-Prager-Yamakawa Tensor in Biomolecular Hydrodynamics Simulations.

Computer physics communications·2018
Same author

Computing the Amino Acid Specificity of Fluctuations in Biomolecular Systems.

Journal of chemical theory and computation·2015
Same author

Optimizing the Poisson Dielectric Boundary with Explicit Solvent Forces and Energies:  Lessons Learned with Atom-Centered Dielectric Functions.

Journal of chemical theory and computation·2015
Same author

Enzyme localization, crowding, and buffers collectively modulate diffusion-influenced signal transduction: Insights from continuum diffusion modeling.

The Journal of chemical physics·2015
Same author

Erratum: "Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation" [J. Chem. Phys. 140, 174106 (2014)].

The Journal of chemical physics·2015
Same author

Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation.

The Journal of chemical physics·2014
Same journal

A native sulfur deposit in Gale crater, Mars.

Science (New York, N.Y.)·2026
Same journal

Coordinated demise of harmful algal blooms.

Science (New York, N.Y.)·2026
Same journal

Genetic effects put into context.

Science (New York, N.Y.)·2026
Same journal

Bacteria share proteins to survive antibiotics.

Science (New York, N.Y.)·2026
Same journal

Impacts shaped Earth's first continents.

Science (New York, N.Y.)·2026
Same journal

Erratum for the Report "Covalently bonded single-molecule junctions with stable and reversible photoswitched conductivity" by C. Jia <i>et al</i>.

Science (New York, N.Y.)·2026
See all related articles

Area of Science:

  • Theoretical chemistry
  • Computational chemistry
  • Molecular modeling

Background:

  • Theoretical chemistry on computers predicts thermodynamic and kinetic properties of molecular assemblies.
  • These calculations offer insights into molecular activity origins.
  • Theoretical calculations can guide the design of novel molecules with desired properties.

Purpose of the Study:

  • To describe two promising computational methods for molecular design.
  • To highlight the application of these methods in predicting molecular behavior.

Main Methods:

  • Thermodynamic cycle-perturbation method for equilibrium calculations.
  • Brownian reactive dynamics method for kinetic and reactivity studies.
  • Application to molecular recognition, stability, and reactivity.

Related Experiment Videos

Main Results:

  • Accurate prediction of thermodynamic and kinetic properties for large molecular assemblies.
  • Detailed insights into the origins of molecular activity.
  • Demonstration of the utility of the described methods as design tools.

Conclusions:

  • Theoretical chemistry, powered by computation, is a valuable tool for molecular design.
  • The thermodynamic cycle-perturbation and Brownian reactive dynamics methods show significant promise.
  • These methods enable the calculation of constants crucial for understanding molecular interactions and reactions.