Magnesium force fields for OPC water with accurate solvation, ion-binding, and water-exchange properties: Successful transfer from SPC/E
出版年份 2022 全文链接
标题
Magnesium force fields for OPC water with accurate solvation, ion-binding, and water-exchange properties: Successful transfer from SPC/E
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 156, Issue 11, Pages 114501
出版商
AIP Publishing
发表日期
2022-02-26
DOI
10.1063/5.0087292
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models
- (2021) Arkajyoti Sengupta et al. Journal of Chemical Information and Modeling
- Extended magnesium and calcium force field parameters for accurate ion–nucleic acid interactions in biomolecular simulations
- (2021) Sergio Cruz-León et al. JOURNAL OF CHEMICAL PHYSICS
- Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties
- (2021) Kara K. Grotz et al. Journal of Chemical Theory and Computation
- Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations
- (2021) Sachini P. Kadaoluwa Pathirannahalage et al. Journal of Chemical Information and Modeling
- Kinetic pathways of water exchange in the first hydration shell of magnesium: Influence of water model and ionic force field
- (2021) Sebastian Falkner et al. JOURNAL OF CHEMICAL PHYSICS
- Transferable Ion Force Fields in Water from a Simultaneous Optimization of Ion Solvation and Ion–Ion Interaction
- (2021) Philip Loche et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties in SPC/E, TIP3P-fb, TIP4P/2005, TIP4P-Ew, and TIP4P-D
- (2021) Kara K. Grotz et al. Journal of Chemical Theory and Computation
- On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations
- (2020) Max F. Döpke et al. JOURNAL OF CHEMICAL PHYSICS
- Kinetic pathways of water exchange in the first hydration shell of magnesium
- (2020) Nadine Schwierz JOURNAL OF CHEMICAL PHYSICS
- Systematic Parametrization of Divalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models
- (2020) Zhen Li et al. Journal of Chemical Theory and Computation
- General Purpose Water Model Can Improve Atomistic Simulations of Intrinsically Disordered Proteins
- (2019) Parviz Seifpanahi Shabane et al. Journal of Chemical Theory and Computation
- The isolated C-terminal nuclear localization sequence of the breast cancer metastasis suppressor 1 is disordered
- (2019) David Pantoja-Uceda et al. ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
- Theory and simulations for RNA folding in mixtures of monovalent and divalent cations
- (2019) Hung T. Nguyen et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions
- (2019) I. M. Zeron et al. JOURNAL OF CHEMICAL PHYSICS
- ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution
- (2019) Chuan Tian et al. Journal of Chemical Theory and Computation
- Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties
- (2018) Shavkat Mamatkulov et al. JOURNAL OF CHEMICAL PHYSICS
- Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations
- (2018) Elise Duboué-Dijon et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Signal Transduction: Magnesium Manifests as a Second Messenger
- (2018) Alessandra Stangherlin et al. CURRENT BIOLOGY
- Assessing the Current State of Amber Force Field Modifications for DNA
- (2016) Rodrigo Galindo-Murillo et al. Journal of Chemical Theory and Computation
- Free energy analysis and mechanism of base pair stacking in nicked DNA
- (2016) Florian Häse et al. NUCLEIC ACIDS RESEARCH
- Mg2+ions: do they bind to nucleobase nitrogens?
- (2016) Filip Leonarski et al. NUCLEIC ACIDS RESEARCH
- Binding Enthalpy Calculations for a Neutral Host–Guest Pair Yield Widely Divergent Salt Effects across Water Models
- (2015) Kaifu Gao et al. Journal of Chemical Theory and Computation
- Improved Force Field Parameters Lead to a Better Description of RNA Structure
- (2015) Christina Bergonzo et al. Journal of Chemical Theory and Computation
- Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg2+ion models commonly used in biomolecular simulations
- (2015) Maria T. Panteva et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Force Field for Mg2+, Mn2+, Zn2+, and Cd2+ Ions That Have Balanced Interactions with Nucleic Acids
- (2015) Maria T. Panteva et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States
- (2015) Stefano Piana et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Magnesium in Man: Implications for Health and Disease
- (2015) Jeroen H. F. de Baaij et al. PHYSIOLOGICAL REVIEWS
- Building Water Models: A Different Approach
- (2014) Saeed Izadi et al. Journal of Physical Chemistry Letters
- Building Force Fields: An Automatic, Systematic, and Reproducible Approach
- (2014) Lee-Ping Wang et al. Journal of Physical Chemistry Letters
- The influence of water interfacial potentials on ion hydration in bulk water and near interfaces
- (2013) Thomas L. Beck CHEMICAL PHYSICS LETTERS
- Force fields for divalent cations based on single-ion and ion-pair properties
- (2013) Shavkat Mamatkulov et al. JOURNAL OF CHEMICAL PHYSICS
- Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent
- (2013) Pengfei Li et al. Journal of Chemical Theory and Computation
- Taking into Account the Ion-Induced Dipole Interaction in the Nonbonded Model of Ions
- (2013) Pengfei Li et al. Journal of Chemical Theory and Computation
- Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules
- (2012) Maria Fyta et al. JOURNAL OF CHEMICAL PHYSICS
- Magnesium Ion–Water Coordination and Exchange in Biomolecular Simulations
- (2012) Olof Allnér et al. Journal of Chemical Theory and Computation
- A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides
- (2011) Moon Bae Gee et al. Journal of Chemical Theory and Computation
- Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles
- (2011) Marie Zgarbová et al. Journal of Chemical Theory and Computation
- Simulating water with rigid non-polarizable models: a general perspective
- (2011) Carlos Vega et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A Stability Concept for Metal Ion Coordination to Single-Stranded Nucleic Acids and Affinities of Individual Sites
- (2010) Roland K. O. Sigel et al. ACCOUNTS OF CHEMICAL RESEARCH
- Performance of Molecular Mechanics Force Fields for RNA Simulations: Stability of UUCG and GNRA Hairpins
- (2010) Pavel Banáš et al. Journal of Chemical Theory and Computation
- Rational design of ion force fields based on thermodynamic solvation properties
- (2009) Dominik Horinek et al. JOURNAL OF CHEMICAL PHYSICS
- Cation specific binding with protein surface charges
- (2009) B. Hess et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started