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Free energy calculation using Monte Carlo simulation
(Soc Brasileira QuimicaSao PauloBrasil, 1996)
Statistical thermodynamics of liquids using the Monte Carlo method. I. Methodology.
(Soc Brasileira QuimicaSao PauloBrasil, 1999)
Dressed perturbation theory: Perturbative approach to Dyson-Schwinger and Bethe-Salpeter equations
(2014-02-12)
Dressed perturbation theory (DPT) is a perturbative approach based on the idea of using dressed propagators, instead of free propagators like in ordinary perturbation theory. Quark and gluon self-energies are added to the ...
Free energies underlying ion binding and transport in protein channels: Free energy perturbation simulations of ion binding and selectivity for valinomycin
(Royal Soc Chemistry, 1991)
As a step to increasing the reliability of the calculation of free energies underlying ion binding and transport in protein channels, free energy perturbation simulations have been performed for the binding of alkali-metal ...
Free energy perturbation simulations of cation binding to valinomycin
(Kluwer Academic Publishers, 1992)
Experimental values of the free energies of cation binding to the cyclic depsipeptide molecule, valinomycin, obtained from Pedersen-type salt extraction measurements, provide data against which it is possible to test the ...
Ion-selective properties of a small ionophore in methanol studied by free energy perturbation simulations
(1992)
The ion-selective properties of the cyclic depsipeptide molecule valinomycin in methanol are studied by free energy perturbation molecular dynamics simulations. The dependence of the alkali cation selectivity on the dipole ...
Molecular dynamics simulations of dielectric properties of dimethyl sulfoxide: Comparison between available potentials
(Amer Inst PhysicsWoodbury, 1997)
On the radius of convergence of Rayleigh-Schrodinger perturbative solutions for quantum oscillators in circular and spherical boxes
(1983-12-01)
The energy eigenvalues of harmonic oscillators in circular and spherical boxes are obtained through the Rayleigh-Schrodinger perturbative expansion, taking the free particle in a box as the non-perturbed system. The ...
Multiscale molecular dynamics of protein aggregation
(Bentham Science Publishers, 2011-05)
The 60's gave birth to the practical implementation of classical mechanics to unravel the dynamics and energetics of biomolecules. In the 70's the use of generalized force fields and more advanced integrative solutions to ...
Computational modeling and experimental facts of mixed self-assembly systems
(Bentham Science Publishers, 2016-09)
The formation of liposomes, nanoparticle micelles, and related systems by mixtures of drugs and/or surfactants is of major relevance for the design of drug delivery systems. We can design new systems using different ...