JCC
2008
13 years 10 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 10 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 11 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 11 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 11 months ago
2008
JCC
2008
13 years 11 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 11 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 11 months ago
2008
JCC
2008
13 years 11 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 11 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...