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JCC
2010
13 years 4 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 4 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 4 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
2011
13 years 22 days ago
2011
: The Poisson–Boltzmann equation (PBE) is an established model for the electrostatic analysis of biomolecules. The development of advanced computational techniques for the soluti...
JCC
2011
12 years 8 months ago
2011
: Docking is one of the most commonly used techniques in drug design. It is used for both identifying correct poses of a ligand in the binding site of a protein as well as for the ...