JCC
2010
13 years 10 months ago
2010
: The minimum energy path (MEP) is an important reaction path concept of theoretical chemistry, and the nudged elastic band (NEB) method with its many facets is a central method to...
JCC
2010
13 years 10 months ago
2010
The Poisson-Boltzmann equation is an important tool in modeling solvent in biomolecular systems. In this paper, we focus on numerical approximations to the electrostatic potential...
JCC
2010
13 years 10 months ago
2010
: Experimental and theoretical specific optical rotations (OR) of anhydro, epithio, and epiminoderivatives of methyl tetrofuranosides in chloroform solutions have been compared an...
JCC
2010
13 years 10 months ago
2010
Molecular dynamics (MD) simulation involves solving Newton’s equations of motion for a system of atoms, by calculating forces and updating atomic positions and velocities over a...
JCC
2010
13 years 10 months ago
2010
: Finding the rotational matrix that minimizes the sum of squared deviations between two vectors is an important problem in bioinformatics and crystallography. Traditional algorith...
JCC
2010
13 years 10 months ago
2010
JCC
2010
13 years 10 months ago
2010
: The electron and proton transfer in phenol-imidazole-base systems (base 5 NH2 2 or OH2 ) were investigated by density-functional theory calculations. In particular, the role of b...
JCC
2010
13 years 10 months ago
2010
JCC
2010
13 years 10 months ago
2010
The assumption that crystal contacts reflect natural macromolecular interactions makes a basis for many studies in structural biology. However, the crystal state may correspond t...
JCC
2010
13 years 10 months ago
2010
Abstract: Modern graphics processing units (GPUs) are flexibly programmable and have peak computational throughput significantly faster than conventional CPUs. Herein, we describ...