ArticleJournal of theoretical & computational chemistry2014
Accuracy of continuum electrostatic calculations based on three common dielectric boundary definitions.
Article in Journal of theoretical & computational chemistry, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed, 29 citations in OpenAlex.
- Optimal Dielectric Boundary for Binding Free Energy Estimates in the Implicit Solvent.Journal of chemical information and modeling · 2024Article
- Inclusion of Water Multipoles into the Implicit Solvation Framework Leads to Accuracy Gains.The journal of physical chemistry. B · 2024Article
- A Closed-Form, Analytical Approximation for Apparent Surface Charge and Electric Field of Molecules.ACS omega · 2022Article
- An Effective MM/GBSA Protocol for Absolute Binding Free Energy Calculations: A Case Study on SARS-CoV-2 Spike Protein and the Human ACE2 Receptor.Molecules (Basel, Switzerland) · 2021Article
- Multidimensional Global Optimization and Robustness Analysis in the Context of Protein-Ligand Binding.Journal of chemical theory and computation · 2020Article
- ROBUSTNESS OF MULTIDIMENSIONAL OPTIMIZATION OUTCOMES: A GENERAL APPROACH AND A CASE STUDY.Spring simulation conference (SpringSim) · 2020Article
- Generalized Born Implicit Solvent Models for Biomolecules.Annual review of biophysics · 2019Review
- Explicit ions/implicit water generalized Born model for nucleic acids.The Journal of chemical physics · 2018Article
- Accuracy Comparison of Generalized Born Models in the Calculation of Electrostatic Binding Free Energies.Journal of chemical theory and computation · 2018Article
- Electrostatic Interactions in Protein Structure, Folding, Binding, and Condensation.Chemical reviews · 2018Review
- Reproducing the Ensemble Average Polar Solvation Energy of a Protein from a Single Structure: Gaussian-Based Smooth Dielectric Function for Macromolecular Modeling.Journal of chemical theory and computation · 2018Article
- Grid-Based Surface Generalized Born Model for Calculation of Electrostatic Binding Free Energies.Journal of chemical information and modeling · 2017Article
- How Water's Properties Are Encoded in Its Molecular Structure and Energies.Chemical reviews · 2017Article
- Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding.Journal of molecular graphics & modelling · 2017Article
- Protein-Ligand Electrostatic Binding Free Energies from Explicit and Implicit Solvation.Journal of chemical theory and computation · 2015Article
- On the energy components governing molecular recognition in the framework of continuum approaches.Frontiers in molecular biosciences · 2015Review
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
We investigate the influence of three common definitions of the solute/solvent dielectric boundary (DB) on the accuracy of the electrostatic solvation energy Δ
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.