ArticleJournal of chemical theory and computation2018
Determination of Ionic Hydration Free Energies with Grand Canonical Monte Carlo/Molecular Dynamics Simulations in Explicit Water.
Article in Journal of chemical theory and computation, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Precomputed grid potential (PGP) method: Exact reciprocal-space acceleration of particle mesh Ewald for Monte Carlo simulations.The Journal of chemical physics · 2026Article
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- Targeting AFP-RARβ complex formation: a potential strategy for treating AFP-positive hepatocellular carcinoma.Molecular diversity · 2025Article
- Computational identification of potential bioactive compounds from Triphala against alcoholic liver injury by targeting alcohol dehydrogenase.Molecular diversity · 2025Article
- Potential protein kinase inhibitors that target G-quadruplex DNA structures in the human telomeric regions.Molecular diversity · 2024Article
- Article
- GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations.Journal of computational chemistry · 2023Article
- Influence of MgACS omega · 2023Article
- Contributions and competition of MgRNA (New York, N.Y.) · 2020Article
- MgBiophysical journal · 2020Article
- Mechanism of μ-Opioid Receptor-Magnesium Interaction and Positive Allosteric Modulation.Biophysical journal · 2020Article
- Molecular Dynamics Simulations of Macromolecular Crystals.Wiley interdisciplinary reviews. Computational molecular scienceArticle
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Grand canonical Monte Carlo (GCMC) simulations of ionic solutions with explicit solvent models are known to be challenging. One challenge arises from the treatment of long-range electrostatics and finite-box size in Monte Carlo simulations when periodic boundary condition and Ewald summation methods are used. Another challenge is that constant excess chemical potential GCMC simulations for charged solutes suffer from inadequate insertion and deletion acceptance ratios. In this work, we address those problems by implementing an oscillating excess chemical potential GCMC algorithm with smooth particle mesh Ewald and finite-box-size corrections to treat the long-range electrostatics. The developed GCMC simulation program was combined with GROMACS to perform GCMC/MD simulations of ionic solutions individually containing Li
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Registered trials
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