ArticleJournal of chemical theory and computation2014
Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering.
Article in Journal of chemical theory and computation, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products.Journal of cheminformatics · 2024Article
- Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex.Journal of chemical theory and computation · 2023Article
- Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex.bioRxiv : the preprint server for biology · 2023Article
- Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo and Molecular Dynamics.Journal of chemical theory and computation · 2020Article
- Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields.MedChemComm · 2019Article
- New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy.RSC advances · 2019Article
- Role of Computational Methods in Going beyond X-ray Crystallography to Explore Protein Structure and Dynamics.International journal of molecular sciences · 2018Review
- Specific Residue Interactions Regulate the Binding of Dengue Antigens to Broadly Neutralizing EDE Antibodies.ChemistryOpen · 2018Article
- Optimal affinity ranking for automated virtual screening validated in prospective D3R grand challenges.Journal of computer-aided molecular design · 2018Article
- Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.Chemical communications (Cambridge, England) · 2017Article
- Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field.Journal of computational chemistry · 2016Article
- Simulating Replica Exchange: Markov State Models, Proposal Schemes, and the Infinite Swapping Limit.The journal of physical chemistry. B · 2016Article
- Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy Estimation.Journal of chemical theory and computation · 2016Article
- How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.Journal of chemical theory and computation · 2015Article
- Enhanced ligand sampling for relative protein-ligand binding free energy calculations.The journal of physical chemistry. B · 2015Article
- Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design.Biochimica et biophysica acta · 2015Article
- Biasing Potential Replica Exchange Multisite λ-Dynamics for Efficient Free Energy Calculations.Journal of chemical theory and computation · 2015Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
With a view to improving the consistency of free energy perturbation calculations in Monte Carlo simulations of protein-ligand complexes, we have implemented the replica exchange with solute tempering (REST) method in the
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Registered trials
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