Related Experiment Video
Updated: Feb 6, 2026

A Molecular Readout of Long-term Olfactory Adaptation in C. elegans
Published on: December 22, 2012
Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes
Adam W Duster1, Chun-Hung Wang2, Hai Lin3
1Department of Chemistry, University of Colorado Denver, Denver, CO 80217, USA. ADAM.DUSTER@ucdenver.edu.
Abstract:
In combined quantum-mechanical/molecular-mechanical (QM/MM) dynamics simulations, the adaptive-partitioning (AP) schemes reclassify atoms on-the-fly as QM or MM in a smooth manner. This yields a mobile QM subsystem with contents that are continuously updated as needed. Here, we tailor the Hamiltonian adaptive many-body correction (HAMBC) proposed by Boreboom et al. [J. Chem. Theory Comput.2016, 12, 3441] to the permuted AP (PAP) scheme. The treatments lead to the HAMBC-PAP method (HPAP), which both conserves energy and produces accurate solvation structures in the test of "water-in-water" model system.
Related Concept Videos
Conservation of Energy
Adaptability of Cytoskeletal Filaments
Natural Selection and Adaptation
Beyond physical adaptations,...
Introduction to Innate and Adaptive Immunity
Innate immunity is the body's natural, nonspecific defense system that acts quickly to protect against pathogens. It incorporates physical barriers like skin and mucous membranes and cellular elements such as phagocytes and natural killer cells. This part of our immune system provides an immediate,...
Conservation of Energy: Application
Conservation of Mechanical Energy
When a...

