Cargando…

Correction: Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts

Correction for ‘Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts’ by David Seiferth et al., Phys. Chem. Chem. Phys., 2023, 25, 17596–17608, https://doi.org/10.1039/D3CP00479A.

Detalles Bibliográficos
Autores principales:	Seiferth, David, Tucker, Stephen J., Biggin, Philip C.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2023
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10370367/ https://www.ncbi.nlm.nih.gov/pubmed/37455541 http://dx.doi.org/10.1039/d3cp90150e

Ejemplares similares

Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts
por: Seiferth, David, et al.
Publicado: (2023)

A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids
por: Chu, Huiying, et al.
Publicado: (2017)

Self-Consistent Parameterization of DNA Residues for the Non-Polarizable AMBER Force Fields
por: Schneider, Amelia L., et al.
Publicado: (2022)

Parameterization to NDDO-based polarizable force field
por: Thomas, Heike, et al.
Publicado: (2014)

RNA-protein complexes and force field polarizability
por: Baltrukevich, Hanna, et al.
Publicado: (2023)

Evaluation of Representations and Response Models for Polarizable Force Fields
por: Li, Amanda, et al.
Publicado: (2016)

Polarizable Water Model for the Coarse-Grained MARTINI Force Field
por: Yesylevskyy, Semen O., et al.
Publicado: (2010)

Polarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate
por: Zhang, Changsheng, et al.
Publicado: (2015)

Polarizable Multipole-Based Force Field for Aromatic Molecules and Nucleobases
por: Zhang, Changsheng, et al.
Publicado: (2016)

Experimentally quantifying anion polarizability at the air/water interface
por: Tong, Yujin, et al.
Publicado: (2018)

Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field
por: Savelyev, Alexey, et al.
Publicado: (2014)

POSSIM: Parameterizing Complete Second-Order Polarizable Force Field for Proteins
por: Li, Xinbi, et al.
Publicado: (2014)

Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field
por: Li, Hui, et al.
Publicado: (2015)

Benchmarking the Drude Polarizable Force Field Using the r(GACC) Tetranucleotide
por: Winkler, Lauren, et al.
Publicado: (2023)

Impact of anion polarizability on ion pairing in microhydrated salt clusters
por: Chakraborty, Arghya, et al.
Publicado: (2022)

Polarizable Empirical Force Field for Hexopyranose Monosaccharides Based on the Classical Drude Oscillator
por: Patel, Dhilon S., et al.
Publicado: (2014)

Realistic sampling of amino acid geometries for a multipolar polarizable force field
por: Hughes, Timothy J., et al.
Publicado: (2015)

Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field
por: Mohamed, Noor Asidah, et al.
Publicado: (2016)

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
por: Bedrov, Dmitry, et al.
Publicado: (2019)

Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units
por: Lindert, Steffen, et al.
Publicado: (2013)

Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field
por: Abella, Jayvee R., et al.
Publicado: (2014)

Computational Study of PCSK9-EGFA Complex with Effective Polarizable Bond Force Field
por: Chen, Jian, et al.
Publicado: (2018)

Polarizable Force Fields for CO(2) and CH(4) Adsorption in M-MOF-74
por: Becker, Tim M., et al.
Publicado: (2017)

Deriving a Polarizable Force Field for Biomolecular Building Blocks with Minimal Empirical Calibration
por: Visscher, Koen M., et al.
Publicado: (2020)

Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids
por: Vázquez-Montelongo, Erik Antonio, et al.
Publicado: (2020)

When is a hydrophobic gate not a hydrophobic gate?
por: Seiferth, David, et al.
Publicado: (2022)

Contributions of Polarizabilities to Four Basis Polarizations of Electromagnetic Media
por: Bukina, E N
Publicado: (1999)

Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field
por: Mu, Xiaojiao, et al.
Publicado: (2014)

Polarizable Force Field for CO(2) in M-MOF-74 Derived from Quantum Mechanics
por: Becker, Tim M., et al.
Publicado: (2018)

Rescoring of docking poses using force field-based methods
por: Fischer, Nina M, et al.
Publicado: (2010)

An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
por: Lemkul, Justin A., et al.
Publicado: (2016)

Computational study on the binding of Mango-II RNA aptamer and fluorogen using the polarizable force field AMOEBA
por: Yang, Xudong, et al.
Publicado: (2022)

Binding Energy and Free Energy of Calcium Ion to Calmodulin EF-Hands with the Drude Polarizable Force Field
por: Tan, Qiaozhu, et al.
Publicado: (2021)

Capturing charge and size effects of ions at the graphene–electrolyte interface using polarizable force field simulations
por: H., Hemanth, et al.
Publicado: (2023)

Lateral forces on circularly polarizable particles near a surface
por: Rodríguez-Fortuño, Francisco J., et al.
Publicado: (2015)

Polarizable Anionic Sublattices Can Screen Molecular Dipoles in Noncentrosymmetric Inorganic–Organic Hybrids
por: Cassingham, Megan A., et al.
Publicado: (2023)

Tuning the performance of the non-fullerene organic solar cells by the polarizability
por: Li, Manman, et al.
Publicado: (2018)

Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model
por: Huang, Jing, et al.
Publicado: (2014)

Interfacing the Core-Shell or the Drude Polarizable Force Field With Car–Parrinello Molecular Dynamics for QM/MM Simulations
por: Sahoo, Sudhir K., et al.
Publicado: (2018)

Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model
por: Visscher, Koen M., et al.
Publicado: (2019)

Cannot write session to /tmp/vufind_sessions/sess_ll7guq5a3ts3a2o25ru58t8lee