Overbinding and Qualitative and Quantitative Changes Caused by Simple Na+ and K+ Ions in Polyelectrolyte Simulations: Comparison of Force Fields with and without NBFIX and ECC Corrections-Reference-Cited by-同舟云学术

Overbinding and Qualitative and Quantitative Changes Caused by Simple Na+ and K+ Ions in Polyelectrolyte Simulations: Comparison of Force Fields with and without NBFIX and ECC Corrections

Published:2019-11-22 Issue:1 Volume:16 Page:677-687
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Tolmachev D. A.¹^ORCID,Boyko O. S.¹,Lukasheva N. V.¹,Martinez-Seara H.²^ORCID,Karttunen Mikko¹^ORCID

Affiliation:

1. Institute of Macromolecular Compounds, Russian Academy of Sciences, Bolshoy pr. 31, St. Petersburg 199004, Russia

2. Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo náměstí 542/2, Prague 6 CZ166 10, Czech Republic

Funder

Ministry of Education and Science of the Russian Federation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00813

Reference65 articles.

1. Molecular Dynamics Simulations of Lipid Bilayers: Major Artifacts Due to Truncating Electrostatic Interactions

2. Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation

3. Classical Electrostatics for Biomolecular Simulations

4. Chapter 2 Electrostatics in Biomolecular Simulations: Where Are We Now and Where Are We Heading?

5. Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model

Cited by 40 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. Developing and Benchmarking Sulfate and Sulfamate Force Field Parameters via Ab Initio Molecular Dynamics Simulations To Accurately Model Glycosaminoglycan Electrostatic Interactions;Journal of Chemical Information and Modeling;2024-09-09

2. Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field;Journal of Chemical Theory and Computation;2024-08-26

3. nP-Collabs: Investigating Counterion-Mediated Bridges in the Multiply Phosphorylated Tau-R2 Repeat;Journal of Chemical Information and Modeling;2024-08-02

4. Multiscale modelling of biopolymers;Advances in Physics: X;2024-07-03

5. Ion‐Specific Effects on Ion and Polyelectrolyte Solvation;ChemPhysChem;2024-06-20