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JCC
2010
14 years 7 months ago
2010
: Finding the rotational matrix that minimizes the sum of squared deviations between two vectors is an important problem in bioinformatics and crystallography. Traditional algorith...
JCC
2010
14 years 7 months ago
2010
The Poisson-Boltzmann equation is an important tool in modeling solvent in biomolecular systems. In this paper, we focus on numerical approximations to the electrostatic potential...
JCC
2010
14 years 7 months ago
2010
The assumption that crystal contacts reflect natural macromolecular interactions makes a basis for many studies in structural biology. However, the crystal state may correspond t...
JCC
2002
14 years 9 months ago
2002
: Several molecular dynamics simulations were performed on three proteins--bovine apo-calbindin D9K, human interleukin-4 R88Q mutant, and domain IIA of bacillus subtilis glucose pe...
JCC
2007
14 years 9 months ago
2007
: This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to e...