205 related articles for article (PubMed ID: 32479082)
21. Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models Incorporating Crystalline Chemical Potential and Their Accurate Simulations of Halite, Hydrohalite, Aqueous Solutions of NaCl, and Solubility.
Dočkal J; Lísal M; Moučka F
J Chem Theory Comput; 2020 Jun; 16(6):3677-3688. PubMed ID: 32396723
[TBL] [Abstract][Full Text] [Related]
22. How Does Electronic Polarizability or Scaled-Charge Affect the Interfacial Properties of Room Temperature Ionic Liquids?
Chen S; Voth GA
J Phys Chem B; 2023 Feb; 127(5):1264-1275. PubMed ID: 36701801
[TBL] [Abstract][Full Text] [Related]
23. Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field.
Luo Y; Jiang W; Yu H; MacKerell AD; Roux B
Faraday Discuss; 2013; 160():135-49; discussion 207-24. PubMed ID: 23795497
[TBL] [Abstract][Full Text] [Related]
24. Drude Polarizable Force Field Parametrization of Carboxylate and
Pandey P; Aytenfisu AH; MacKerell AD; Mallajosyula SS
J Chem Theory Comput; 2019 Sep; 15(9):4982-5000. PubMed ID: 31411469
[TBL] [Abstract][Full Text] [Related]
25. Differential Impact of the Monovalent Ions Li⁺, Na⁺, K⁺, and Rb⁺ on DNA Conformational Properties.
Savelyev A; MacKerell AD
J Phys Chem Lett; 2015 Jan; 6(1):212-6. PubMed ID: 25580188
[TBL] [Abstract][Full Text] [Related]
26. Binding Energy and Free Energy of Calcium Ion to Calmodulin EF-Hands with the Drude Polarizable Force Field.
Tan Q; Ding Y; Qiu Z; Huang J
ACS Phys Chem Au; 2022 Mar; 2(2):143-155. PubMed ID: 36855509
[TBL] [Abstract][Full Text] [Related]
27. Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model.
Aleksandrov A; Lin FY; Roux B; MacKerell AD
J Comput Chem; 2018 Aug; 39(22):1707-1719. PubMed ID: 29737546
[TBL] [Abstract][Full Text] [Related]
28. Unveiling DNA Translocation in Pristine Graphene Nanopores: Understanding Pore Clogging via Polarizable Simulations.
H H; Mallajosyula SS
ACS Appl Mater Interfaces; 2023 Nov; 15(47):55095-55108. PubMed ID: 37965826
[TBL] [Abstract][Full Text] [Related]
29. CHARMM additive and polarizable force fields for biophysics and computer-aided drug design.
Vanommeslaeghe K; MacKerell AD
Biochim Biophys Acta; 2015 May; 1850(5):861-871. PubMed ID: 25149274
[TBL] [Abstract][Full Text] [Related]
30. Preparing and Analyzing Polarizable Molecular Dynamics Simulations with the Classical Drude Oscillator Model.
Lemkul JA
Methods Mol Biol; 2021; 2315():219-240. PubMed ID: 34302679
[TBL] [Abstract][Full Text] [Related]
31. Ionic transport through a protein nanopore: a Coarse-Grained Molecular Dynamics Study.
Basdevant N; Dessaux D; Ramirez R
Sci Rep; 2019 Oct; 9(1):15740. PubMed ID: 31673049
[TBL] [Abstract][Full Text] [Related]
32. Concentration dependence of the dielectric permittivity, structure, and dynamics of aqueous NaCl solutions: comparison between the Drude oscillator and electronic continuum models.
Renou R; Ding M; Zhu H; Szymczyk A; Malfreyt P; Ghoufi A
J Phys Chem B; 2014 Apr; 118(14):3931-40. PubMed ID: 24661006
[TBL] [Abstract][Full Text] [Related]
33. Evaluating Polarizable Biomembrane Simulations against Experiments.
Antila HS; Dixit S; Kav B; Madsen JJ; Miettinen MS; Ollila OHS
J Chem Theory Comput; 2024 May; 20(10):4325-4337. PubMed ID: 38718349
[TBL] [Abstract][Full Text] [Related]
34. FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules.
Kumar A; Yoluk O; MacKerell AD
J Comput Chem; 2020 Apr; 41(9):958-970. PubMed ID: 31886576
[TBL] [Abstract][Full Text] [Related]
35. Development of a Polarizable Force Field for Molecular Dynamics Simulations of Lithium-Ion Battery Electrolytes: Sulfone-Based Solvents and Lithium Salts.
Starovoytov ON
J Phys Chem B; 2021 Oct; 125(40):11242-11255. PubMed ID: 34586817
[TBL] [Abstract][Full Text] [Related]
36. Force Fields for Small Molecules.
Lin FY; MacKerell AD
Methods Mol Biol; 2019; 2022():21-54. PubMed ID: 31396898
[TBL] [Abstract][Full Text] [Related]
37. Optimization of the molecular dynamics method for simulations of DNA and ion transport through biological nanopores.
Wells DB; Bhattacharya S; Carr R; Maffeo C; Ho A; Comer J; Aksimentiev A
Methods Mol Biol; 2012; 870():165-86. PubMed ID: 22528264
[TBL] [Abstract][Full Text] [Related]
38. Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.
Li H; Ngo V; Da Silva MC; Salahub DR; Callahan K; Roux B; Noskov SY
J Phys Chem B; 2015 Jul; 119(29):9401-16. PubMed ID: 25578354
[TBL] [Abstract][Full Text] [Related]
39. Molecular Dynamics Simulations Based on Polarizable Models Show that Ion Permeation Interconverts between Different Mechanisms as a Function of Membrane Thickness.
Chen P; Vorobyov I; Roux B; Allen TW
J Phys Chem B; 2021 Feb; 125(4):1020-1035. PubMed ID: 33493394
[TBL] [Abstract][Full Text] [Related]
40. Molecular simulation of osmometry in aqueous solutions of the BMIMCl ionic liquid: a potential route to force field parameterization of liquid mixtures.
Dhabal D; Patra T
Phys Chem Chem Phys; 2020 Dec; 22(48):28325-28338. PubMed ID: 33300529
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
