JCC
2008
13 years 2 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 2 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 3 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
2008
13 years 4 months ago
2008
Abstract: An increased circular dichroism (CD) signal of large molecular aggregates formed upon DNA condensation was observed a long time ago, and is often referred to as w-CD. The...
JCC
2008
13 years 4 months ago
2008
JCC
2008
13 years 4 months ago
2008
: Knowledge of structural classes is useful in understanding of folding patterns in proteins. Although existing structural class prediction methods applied virtually all state-of-t...
JCC
2008
13 years 4 months ago
2008
Abstract: The dynamic behavior of monomeric Vpu1-32 from HIV-1 in different lipid environments has been studied. The peptide shows highly flexible behavior during the simulations a...
JCC
2008
13 years 4 months ago
2008
JCC
2008
13 years 4 months ago
2008
: We adapt a combinatorial optimization algorithm, extremal optimization (EO), for the search problem in computational protein design. This algorithm takes advantage of the knowled...
JCC
2008
13 years 4 months ago
2008
Abstract: We have developed a fitting algorithm able to extract spectral and dynamic properties of a three level oscillator from a two-dimensional infrared spectrum (2D-IR) detecte...