ArticleJournal of chemical theory and computation2013
A New Maximum Likelihood Approach for Free Energy Profile Construction from Molecular Simulations.
Article in Journal of chemical theory and computation, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 41 papers.
What it found
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Who cites it
41 citing papers in PubMed.
- Molecular driving force of a small molecule-induced protein disorder-order transition.Communications chemistry · 2026Article
- In Silico Methodology for Human Carboxylesterases 1 and 2 Isoforms Substrate Selectivity Study.Methods in molecular biology (Clifton, N.J.) · 2026Article
- FE-ToolKit: A Versatile Software Suite for Analysis of High-Dimensional Free Energy Surfaces and Alchemical Free Energy Networks.Journal of chemical information and modeling · 2025Article
- Molecular Details of Polyester Decrystallization via Molecular Simulation.Macromolecules · 2025Article
- Dimerization of the deaminase domain and locking interactions with Cas9 boost base editing efficiency in ABE8e.Nucleic acids research · 2024Article
- Surface-Accelerated String Method for Locating Minimum Free Energy Paths.Journal of chemical theory and computation · 2024Article
- Perspectives on Computational Enzyme Modeling: From Mechanisms to Design and Drug Development.ACS omega · 2024Review
- Modern Alchemical Free Energy Methods for Drug Discovery Explained.ACS physical chemistry Au · 2023Review
- AmberTools.Journal of chemical information and modeling · 2023Article
- Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations.The Journal of chemical physics · 2023Article
- ACES: Optimized Alchemically Enhanced Sampling.Journal of chemical theory and computation · 2023Article
- Multireference Generalization of the Weighted Thermodynamic Perturbation Method.The journal of physical chemistry. A · 2022Article
- Article
- Combined QM/MM, Machine Learning Path Integral Approach to Compute Free Energy Profiles and Kinetic Isotope Effects in RNA Cleavage Reactions.Journal of chemical theory and computation · 2022Article
- Energetics of a protein disorder-order transition in small molecule recognition.Chemical science · 2022Article
- Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution.Journal of chemical theory and computation · 2021Article
- Article
- Extension of the Variational Free Energy Profile and Multistate Bennett Acceptance Ratio Methods for High-Dimensional Potential of Mean Force Profile Analysis.The journal of physical chemistry. A · 2021Article
- Accelerated Computation of Free Energy Profile atJournal of chemical theory and computation · 2020Article
- Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether.International journal of molecular sciences · 2020Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
A novel variational method for construction of free energy profiles from molecular simulation data is presented. The variational free energy profile (VFEP) method uses the maximum likelihood principle applied to the global free energy profile based on the entire set of simulation data (
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Registered trials
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