Correcting for solvent–solvent electrostatic cutoffs considerably improves the ion-pair potential of mean force
نویسندگان
چکیده
منابع مشابه
Ion Pair Potentials-of-mean-force in Water
Motivated by the surprising dielectric model predictions of alkali-halide ion pair potentials-of-mean-force in water due to Rashin, we reanalyze the theoretical bases of that comparison. We discuss recent, pertinent molecular simulation and integral equation results that have appeared for these systems. We implement di-electric model calculations to check the basic features of Rashin's calculat...
متن کاملIon-Specific Potential of Mean Force Between two Aqueous Proteins
There is a considerable effort in the literature trying to calculate the mean force between globular proteins (and colloidal particles). To this purpose, we used here the ion-specific Poisson-Boltzmann (PB) equation that presents good results of ionic concentration profiles around a macroion, especially for salt solutions containing monovalent ions. The ion-specific PB equation includes not onl...
متن کاملPotential of Mean Force of Ion Permeation through alpha7 nAChR Ion Channel
Many neuronal diseases such as Alzheimer’s dementia are related to a loss of inter-neuron communication. The nicotinic acetylcholine receptor (nAChR) plays a crucial role in this process and is severely affected upon disease progression. Successful therapy approaches rely on modulation of response signals, initiated by the flux of ions through the receptor integrated ion channel at the post-syn...
متن کاملAccelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs.
Molecular dynamics simulations are capable of predicting the permeability of lipid membranes for drug-like solutes, but the calculations have remained prohibitively expensive for high-throughput studies. Here, we analyze simple measures for accelerating potential of mean force (PMF) calculations of membrane permeation, namely, (i) using smaller simulation systems, (ii) simulating multiple solut...
متن کاملMeasurements of Ion Energization by a Pair of Beating Electrostatic Ion Cyclotron Waves
An experimental study of ion heating by beating electrostatic ion cyclotron (EIC) waves in a magnetized, rf-sustained plasma has been performed in order to explore an ion acceleration mechanism that was predicted theoretically. Ion heating up to 35% was observed in the presence of electrostatic waves excited by a twoplate antenna. It was found that ion-neutral collisions significantly alter dis...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1999
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.478801