22.6. Adaptively biased MD, steered MD, and umbrella sampling with REMDAnalyzing multi-dimensional replica exchange simulations The REMD log file for each dimension is further divided into the log messages for

Source URL: ambermd.org

• Computational chemistry
• Molecular dynamics
• Theoretical chemistry
• Local Elevation
• Metadynamics
• Xi
• Umbrella sampling
• Identical particles

Protein side chain rotational isomerization: A minimum perturbation mapping study Christopher Haydock Department of Biochemistry and Molecular Biology, Mayo Foundation, Rochester, MinnesotaA theory of the rotation

Source URL: www.christopherhaydock.com

• Computational chemistry
• Differential geometry
• Molecular modelling
• Connection
• Curvature
• Torsion tensor
• Analytic torsion
• Umbrella sampling
• Perturbation theory
• Torsion
• Dead-end elimination
• Energy

THE JOURNAL OF CHEMICAL PHYSICS 128, 155104 共2008兲 Potential of mean force calculations of ligand binding to ion channels from Jarzynski’s equality and umbrella sampling Turgut Baştuğ,1 Po-Chia Chen,2 Swarna M.

Source URL: www.physics.usyd.edu.au

Advanced Review Metadynamics Alessandro Barducci, Massimiliano Bonomi and Michele Parrinello∗ Metadynamics is a powerful technique for enhancing sampling in molecular dynamics simulations and reconstructing the free-e

Source URL: media.wiley.com

• Theoretical chemistry
• Metadynamics
• Local Elevation
• Umbrella sampling
• Crystal structure
• Parallel tempering
• Force field
• Concurrent Versions System
• Simulation
• Chemistry
• Computational chemistry
• Molecular dynamics