JCC
2008
13 years 9 months ago
2008
: An asynchronous implementation of the replica exchange method that addresses some of the limitations of conventional synchronous replica exchange implementations is presented. In...
JCC
2008
13 years 9 months ago
2008
: The prediction of the binding free energy between a ligand and a protein is an important component in the virtual screening and lead optimization of ligands for drug discovery. T...
JCC
2008
13 years 10 months ago
2008
Abstract: In this work, a numerical procedure based on the continuum model is developed and applied to the solvation energy for ground state and the spectral shift against the posi...
JCC
2006
13 years 11 months ago
2006
: FASTER is a combinatorial optimization algorithm useful for finding low-energy side-chain configurations in side-chain placement and protein design calculations. We present two s...
JCC
2006
13 years 11 months ago
2006
: Molecular dynamics studies have been performed on the zwitterionic form of the dipeptide glycine
JCC
2006
13 years 11 months ago
2006
: A computer program has been developed to aid the analysis of molecular dynamics trajectories. The program is tuned for macromolecular large-scale problems and supports features s...
JCC
2006
13 years 11 months ago
2006
JCC
2006
13 years 11 months ago
2006
: Electronic mechanism of the reversible O2 binding by heme was studied by using Density Functional Theory calculations. The ground state of oxyheme was calculated to be open singl...
JCC
2006
13 years 11 months ago
2006
JCC
2006
13 years 11 months ago
2006
: We report the development of a new standard quadrature grid for DFT calculations. Standard Grid 0 (SG-0) is designed to be approximately half as large as, and to provide approxim...