An ab initio approach to free-energy reconstruction using logarithmic mean force dynamics
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4874654
Reference39 articles.
1. MuSTAR MD: Multi-scale sampling using temperature accelerated and replica exchange molecular dynamics
2. Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations
3. Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes
4. Blue Moon Approach to Rare Events
5. Free energy from constrained molecular dynamics
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1. Efficient Sampling of High-Dimensional Free Energy Landscapes: A Review of Parallel Bias Metadynamics;Foundations of Molecular Modeling and Simulation;2021
2. Isokinetic approach in logarithmic mean-force dynamics for on-the-fly free energy reconstruction;Chemical Physics Letters;2018-08
3. Free Energy Reconstruction from Logarithmic Mean-Force Dynamics Using Multiple Nonequilibrium Trajectories;Journal of Chemical Theory and Computation;2017-06-26
4. Density functional study on positively charged six-coordinate FeO2 porphyrin complex for a trigger of O2 dissociation;Chemical Physics Letters;2016-01
5. Extended Phase-Space Methods for Enhanced Sampling in Molecular Simulations: A Review;Frontiers in Bioengineering and Biotechnology;2015-09-03
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