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JCC
2002
13 years 5 months ago
2002
: Generalized Born (GB) models provide, for many applications, an accurate and computationally facile estimate of the electrostatic contribution to aqueous solvation. The GB models...
JCC
1998
13 years 5 months ago
1998
: A novel procedure for docking ligands in a flexible binding site is presented. It relies on conjugate gradient minimization, during which nonbonded interactions are gradually swi...
JCC
2010
13 years 3 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
2010
13 years 3 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 3 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...