Now showing items 1-4 of 4
GOAP: A Generalized Orientation-Dependent, All-Atom Statistical Potential for Protein Structure Prediction
(Georgia Institute of Technology, 2011-10)
An accurate scoring function is a key component for successful protein structure prediction. To address this important unsolved problem, we develop a generalized orientation and distance-dependent all-atom statistical ...
Krylov subspace methods for computing hydrodynamic interactions in Brownian dynamics simulations
(Georgia Institute of Technology, 2012-08)
Hydrodynamic interactions play an important role in the dynamics of macromolecules. The most common way to take into account hydrodynamic effects in molecular simulations is in the context of a Brownian dynamics simulation. ...
TASSER_WT: A protein structure prediction algorithm with accurate predicted contact restraints for difficult protein targets
(Georgia Institute of Technology, 2010-11)
To improve the prediction accuracy in the regime where template alignment quality is poor, an updated version of TASSER_2.0, namely TASSER_WT, was developed. TASSER_WT incorporates more accurate contact restraints from a ...
Brownian dynamics simulation of macromolecule diffusion in a protocell
(Georgia Institute of Technology, 2011)
The interiors of all living cells are highly crowded with macro molecules, which differs considerably the thermodynamics and kinetics of biological reactions between in vivo and in vitro. For example, the diffusion of green ...