Analytical studies have several advantages for an understanding of the mechanisms of protein folding such as the interplay between geometrical and energetic effects. In this paper, we introduce a Gaussian filament with a C(alpha) structure-based (Go) potential as a new theoretical scheme based on a Hamiltonian approach. This model takes into account geometrical information in a realistic fashio...

We study the heat conduction of two nonlinear lattices joined by a weak harmonic link. When the system reaches a steady state, the heat conduction of the system is decided by the tunneling heat flow through the weak link. We present an analytical analysis by the combination of the self-consistent phonon theory and the heat tunneling transport formalism, and then the tunneling heat flow can be o...

in recent years, it has become increasingly important to incorporate explicit dynamics in economic analysis. these two tools that mathematicians have developed, differential equations and optimal control theory, are probably the most basic for economists to analyze dynamic problems. in this paper i will consider the linear differential equations on the plane (phase diagram) and elements of nonl...

in this paper a new form of the homptopy perturbation method is used for solving oscillator differential equation, which yields the maclaurin series of the exact solution. nonlinear vibration problems and differential equation oscillations have crucial importance in all areas of science and engineering. these equations equip a significant mathematical model for dynamical systems. the accuracy o...

In this article, dynamics of the cerebrospinal fluid (CSF) was studied, using computational fluid dynamics. Using MRI images of two special cases, a 2-dimensional model of the ventricular system was made. CSF velocity and pressure distribution in ventricular system have high importance since the flow pattern of this liquid has an important effect on intracranial pressure, i.e., ICP, which has a...

In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (5...

We apply an operator splitting method to develop a simulation algorithm that has complete analytical solutions for the Gaussian thermostated SLLOD equations of motion [D. J. Evans and G. P. Morriss, Phys. Rev. A 30, 1528 (1984)] for a system under shear. This leads to a homogeneous algorithm for performing both equilibrium and nonequilibrium isokinetic molecular dynamics simulation. The resulti...

This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solvent models are examined. Enforcing a variational ground state energy expression in the state-specific model is found to reduce it to the vertical excitatio...

It has long been recognized that the forces that lead to the agglomeration of economic activity and to aggregate growth are similar. Unfortunately, few formal frameworks have been advanced to explore this link. We critically discuss the literature and present a simple framework that can circumvent some of the main obstacles we identify. We discuss the main characteristics of an equilibrium allo...