Related Experiment Video
Updated: Feb 13, 2026

An R-Based Landscape Validation of a Competing Risk Model
Published on: September 16, 2022
Automated Exploration of Free Energy Landscapes Based on Umbrella Integration
Yuki Mitsuta1, Takashi Kawakami2, Mitsutaka Okumura3
1Graduate School of Science, Osaka University, Osaka 565-0871, Japan. mitsutay13@chem.sci.osaka-u.ac.jp.
Abstract:
We present a new approach for automated exploration of free energy landscapes on the basis of the umbrella integration (UI) method. The method to search points in the landscape relies on the normal distributions and gradients of the potential of mean force (PMF) obtained from UI calculations. We applied this approach to the alanine dipeptide in solution and demonstrated that the equilibrium and the transition states were efficiently found in the ascending order of the PMF values.
Related Concept Videos
What is Energy?
Free Energy
Energy Basics
Free Energy Changes for Nonstandard States
Potential Energy
Chemical bonds that form attractive forces between atoms also contain potential energy, called chemical energy. When a chemical reaction...
Energy Budgets

