Optimized Halogen Atomic Radii for PBSA Calculations Using Off-Center Point Charges-Reference-Cited by-同舟云学术

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Optimized Halogen Atomic Radii for PBSA Calculations Using Off-Center Point Charges

Published:2021-06-29 Issue:7 Volume:61 Page:3361-3375
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Fortuna Andreia¹²,Costa Paulo J.¹^ORCID

Affiliation:

1. BioISI—Biosystems & Integrative Sciences Institute, Faculty of Sciences, University of Lisboa, 1749-016 Lisboa, Portugal

2. Research Institute for Medicines (iMed.ULisboa), Faculty of Pharmacy, University of Lisbon, Av. Professor Gama Pinto, 1649-003 Lisbon, Portugal

Funder

European Regional Development Fund

Funda????o para a Ci??ncia e a Tecnologia

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00177

Reference84 articles.

1. The Many Roles of Computation in Drug Discovery

2. Assessing the Performance of MM/PBSA, MM/GBSA, and QM–MM/GBSA Approaches on Protein/Carbohydrate Complexes: Effect of Implicit Solvent Models, QM Methods, and Entropic Contributions

3. Solvation of Drugs as a Key for Understanding Partitioning and Passive Transport Exemplified by NSAIDs

4. Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions

5. Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

Cited by 5 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Influence of Iodine Merz-Singh-Kollman Radius on the Calculated Charges and Hydration Free Energies of Iodinated Molecule;Journal of Computational Biophysics and Chemistry;2023-12-22

2. Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations;Journal of Chemical Information and Modeling;2023-11-27

3. MM/PB(GB)SA benchmarks on soluble proteins and membrane proteins;Frontiers in Pharmacology;2022-12-01

4. Synthesis, Single Crystal X-ray Structure, Spectroscopy and Substitution Behavior of Niobium(V) Complexes Activated by Chloranilate as Bidentate Ligand;Inorganics;2022-10-03

5. Recognition in the Domain of Molecular Chirality: From Noncovalent Interactions to Separation of Enantiomers;Chemical Reviews;2022-08-02

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