We propose a new computational methodology that couples reference interaction site model (RISM) and molecular dynamics (MD) or Monte Carlo (MC) simulation methods for determination of solvation free energies. We employ the RISM formulation of solvation free energy. The correlation functions entering this expression are derived from radial distribution functions supplied by MD or MC simulations,...

Articles you may be interested in Polar solvation dynamics of coumarin 153 by ultrafast time-resolved fluorescence Dynamical theory of time-resolved fluorescence with pulse excitation Molecular dynamics modeling of timeresolved fluorescence shifts in liquid solution The results of time-resolved Stokes shift measurements are compared to a molecular theory of ionic solvation dynamics recently sol...

separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. in this study, aqueous solution ofmethylamine was used as an absorbent for co2 capture. in order to study this reaction, densityfunctional theory (dft) was employed at the level of b3lyp/6-311++g(d,p) by using theconductor-like polarizabl...

In this work, 242 NMR spin–spin coupling constants (SSCC) in 20 molecules are calculated, either with correlated wave function methods, SOPPA and HRPA(D), or density functional theory based on the B3LYP, BHandH, PBE0 functionals. The calculations were carried out without treatment of solvation via a polarizable continuum model both geometry optimization step and/or SSCC calculation, thereby, fo...

We report applications of analytical formalisms and molecular dynamics (MD) simulations to the calculation of redox entropy of plastocyanin metalloprotein in aqueous solution. The goal of our analysis is to establish critical components of the theory required to describe polar solvation at the mesoscopic scale. The analytical techniques include a microscopic formalism based on structure factors...

The focus in protein folding has been very much on the protein backbone and sidechains. However, hydration waters make comparable contributions to the structure and energy of proteins. The coupling between fast hydration dynamics and protein dynamics is considered to play an important role in protein folding. Fundamental questions of protein hydration include, how far out into the solvent does ...

The effect of periodic surface roughness on the behavior of confined soft sphere fluids is investigated using grand canonical Monte Carlo simulations. Rough pores are constructed by taking the prototypical slit-shaped pore and introducing unidirectional sinusoidal undulations on one wall. For the above geometry our study reveals that the solvation force response can be phase shifted in a contro...

Recent three-pulse photon echo peak shift (3PEPS) measurements [M. Muramatsu, Y. Nagasawa, and H. Miyasaka, J. Phys. Chem. A 115, 3886 (2011)] with several room temperature ionic liquids (RTILs) have revealed multi-exponential dynamics with ultrafast solvation timescale in the range, 20 < τ(1)∕fs < 250, for both imidazolium and phosphonium RTILs. This is striking for two reasons: (i) the timesc...

Entropy bounds render quantum corrections to the cosmological constant Λ finite. Under certain assumptions, the natural value of Λ is of order the observed dark energy density ∼ 10 −10 eV 4 , thereby resolving the cosmological constant problem. We note that the dark energy equation of state in these scenarios is w ≡ p/ρ = 0 over cosmo-logical distances, and is strongly disfavored by observation...

We show that in the framework of the classical general relativity the presence of a positive cosmo-logical constant implies the existence of a minimal mass and of a minimal density in nature. These results rigorously follow from the generalized Buchdahl inequality in the presence of a cosmological constant.