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JCC
2007
14 years 9 months ago
2007
Abstract: The relative aromaticity of benzenoid rings in the linear polyacenes is investigated using two novel aromaticity approaches. According to the first, the aromaticity of i...
JCC
2008
14 years 8 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...
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JCC
2006
14 years 9 months ago
2006
If a macromolecule is described by curvilinear coordinates or rigid constraints are imposed, the equilibrium probability density that must be sampled in Monte Carlo simulations in...
JCC
2006
14 years 9 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
14 years 9 months ago
2006
: We describe the implementation of a general and flexible Monte Carlo (MC) module for the program CHARMM, which is used widely for modeling biomolecular systems with empirical ene...