We develop a new Lagrangian primitive, named Langevin particle, to incorporate turbulent flow details in fluid simulation. A group of the particles are distributed inside the simulation domain based on a turbulence energy model with turbulence viscosity. A particle in particular moves obeying the generalized Langevin equation, a well known stochastic differential equation that describes the par...

We introduce two new thermostats, one of Langevin type and one of gradient (Brownian) type, for rigid body dynamics. We formulate rotation using the quaternion representation of angular coordinates; both thermostats preserve the unit length of quaternions. The Langevin thermostat also ensures that the conjugate angular momenta stay within the tangent space of the quaternion coordinates, as requ...

Serum Albumin is the most aboundant protein in blood plasma. Its two major roles aremaintaining osmotic pressure and depositing and transporting compounds. In this paper,Albumin-methanol solution simulation is carried out by three techniques including MonteCarlo (MC), Molecular Dynamic (MD) and Langevin Dynamic (LD) simulations. Byinvestigating energy changes by time and temperature (between 27...

The biological properties of proteins are uniquely determined by their structure and dynamics. A protein in solution populates a structural ensemble of metastable configurations around the global fold. From overall rotation to local fluctuations, the dynamics of proteins can cover several orders of magnitude in time scales. We propose a simulation-free coarse-grained approach which utilizes kno...

In this paper, we consider Langevin processes with mechanical constraints. The latter are a fundamental tool in molecular dynamics simulation for sampling purposes and for the computation of free energy differences. The results of this paper can be divided into three parts. (i) We propose a simple discretization of the constrained Langevin process based on a standard splitting strategy. We show...