ArticleJournal of chemical theory and computation2014
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
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 35 papers.
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Who cites it
35 citing papers in PubMed.
- Comparison Among Solvent Electrostatic Potentials and a Proposal for Improving the Polarizable Continuum Model.ACS omega · 2026Article
- Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery.Journal of chemical information and modeling · 2025Article
- Physics-Based Solubility Prediction for Organic Molecules.Chemical reviews · 2025Review
- Accommodating Statistical and Physics-Based Computational Protocols for Molecular Glue Model and Evaluation.Journal of chemical information and modeling · 2025Article
- The Three-Dimensional Reference Interaction Site Model Approach as a Promising Tool for Studying Hydrated Viruses and Their Complexes with Ligands.International journal of molecular sciences · 2024Review
- Alchemical Free Energy Calculations on Membrane-Associated Proteins.Journal of chemical theory and computation · 2023Review
- Identifying Systematic Force Field Errors Using a 3D-RISM Element Counting Correction.Molecules (Basel, Switzerland) · 2023Article
- Conserved Water Networks Identification for Drug Design Using Density Clustering Approaches on Positional and Orientational Data.Journal of chemical information and modeling · 2022Article
- Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene.ACS omega · 2022Article
- Implicit Solvation Methods for Catalysis at Electrified Interfaces.Chemical reviews · 2022Review
- Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems.Chemical reviews · 2021Article
- Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory.International journal of molecular sciences · 2021Review
- Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?Journal of computer-aided molecular design · 2021Article
- Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?Journal of computer-aided molecular design · 2021Article
- Comprehensive 3D-RISM analysis of the hydration of small molecule binding sites in ligand-free protein structures.Journal of computational chemistry · 2020Article
- Accurate and rapid calculation of hydration free energy and its physical implication for biomolecular functions.Biophysical reviews · 2020Review
- Applications of water molecules for analysis of macromolecule properties.Computational and structural biotechnology journal · 2020Review
- New Molecular Insights into the Inhibition of Dipeptidyl Peptidase-4 by Natural Cyclic Peptide Oxytocin.Molecules (Basel, Switzerland) · 2019Article
- Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.Bioorganic & medicinal chemistry letters · 2019Article
- A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site.PloS one · 2019Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
We show that an Ng bridge function modified version of the three-dimensional reference interaction site model (3D-RISM-NgB) solvation free energy method can accurately predict the hydration free energy (HFE) of a set of 504 organic molecules. To achieve this, a single unique constant parameter was adjusted to the computed HFE of single atom Lennard-Jones solutes. It is shown that 3D-RISM is relatively accurate at predicting the electrostatic component of the HFE without correction but requires a modification of the nonpolar contribution that originates in the formation of the cavity created by the solute in water. We use a free energy functional with the Ng scaling of the direct correlation function [Ng, K. C.
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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.