Effects of long-range electrostatic potential truncation on the free energy of ionic hydration

1997 ◽  
Vol 106 (19) ◽  
pp. 8135-8139 ◽  
Author(s):  
Henry S. Ashbaugh ◽  
Robert H. Wood
Keyword(s):  
Free Energy ◽  
Long Range ◽  
Electrostatic Potential ◽  
Ionic Hydration

scholarly journals STUDY OF PARAMETERS OF REACTIVITY MOLECULAR IN ADDITION REACTIONS OF HYDROHALIC ACIDS WITH ETHYLENE

2011 ◽  
Vol 08 (15) ◽  
pp. 54-64
Author(s):  
Francisco José Santos LIMA ◽  
Ademir Oliveira da SILVA ◽  
Yuri Lima de BRITO ◽  
Fernanda Louise Cardoso de SOUSA
Keyword(s):  
Free Energy ◽  
Thermodynamic Parameters ◽  
Electrostatic Potential ◽  
Molecular Modelling ◽  
Quantitative Data ◽  
Addition Reactions ◽  
Partial Charge ◽  
Kinetic Behavior ◽  
Atomic Properties ◽  
Molecular Reactivity

The molecular reactivity parameters (PRM´s) have been used to quantify atomic properties that influence in the interactions among the molecules. It is possible throughout the analysis of its magnitudes and stereochemistry arrangement of the system, to foresee and/or to explain certain experimental events. The aim of this work was to establish parallel among the thermodynamic parameters (enthalpy, entropy and free energy), and the results of the simulations of theoretical molecular modelling through the geometric qualitative and semi-quantitative data (densities of coulomb of electrostatic potential and partial charge), generated by a commercial software (WebLab ViewerPro) for the obtaining of PRM´s, in the hydrohalic acids reactions with the ethylene. It can be notice that there is clearly dependence of the reactivity parameters with the thermodynamic and kinetic behavior of these reactions.

Free Energy of Ionic Hydration

1996 ◽  
Vol 100 (4) ◽  
pp. 1206-1215 ◽  
Author(s):  
Gerhard Hummer ◽  
Lawrence R. Pratt ◽  
Angel E. García
Keyword(s):  
Free Energy ◽  
Ionic Hydration

Non-specific DNA-driven quinary interactions promote structural transitions in proteins

2020 ◽  
Vol 22 (22) ◽  
pp. 12671-12677 ◽  
Author(s):  
Soundhararajan Gopi ◽  
Athi N. Naganathan
Keyword(s):  
Long Range ◽  
Electrostatic Potential ◽  
Strong Evidence ◽  
Protein Chain ◽  
Structural Transitions ◽  
Binding Event

We show strong evidence for the long-range electrostatic potential of DNA to influence the conformational status and distribution of states accessible to a protein chain well before the binding event.

scholarly journals Electrostatic Interactions with Choline and Phosphate Groups Regulate Cisplatin Permeation through a Dioleoylphosphocholine Bilayer

2020 ◽  
Author(s):  
Lorena Ruano ◽  
Gustavo Cárdenas ◽  
Juan Jose Nogueira
Keyword(s):  
Free Energy ◽  
Lipid Bilayers ◽  
Long Range ◽  
Electrostatic Interactions ◽  
Umbrella Sampling ◽  
Energy Minimum ◽  
Free Energy Minimum ◽  
Dynamics Simulations ◽  
First Moment ◽  
Phosphate Groups

The investigation of the intermolecular interactions between platinum-based anticancer drugs and lipid bilayers is of special relevance to unveil the mechanisms involved in different steps of the mode of action of these drugs. We have simulated the permeation of cisplatin through a model membrane composed of 1,2-dioleoyl-sn-glycero-3-phosphocholine lipids by means of umbrella sampling classical molecular dynamics simulations. The initial physisorption of cisplatin in the polar region of the membrane is controlled, in a first moment, by long-range electrostatic interactions with the choline groups, which trap the drug in a shallow free-energy minimum. Then, cisplatin is driven to a deeper free-energy minimum by long-range electrostatic interactions with the phosphate groups. From this minimum to the middle of the bilayer the electrostatic repulsion between cisplatin and the choline groups partially cancels out the electrostatic attraction between cisplatin and the phosphate groups, inducing a general drop of the total interaction with the polar heads. In addition, the attractive interactions with the non-polar tails, which are dominated by van der Waals contributions, gain significance. The large energy barrier found when going from the global minimum to the middle of the membrane indicates that the non-electrostatic interactions between the drug and the non-polar tails are badly reproduced by the fixed point-charge force field used here, and that the introduction of polarization effects are likely necessary.

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