All Publications

with tag 'theory'

September 10, 2006
Publication: Critical assessment of quantum mechanics based energy restraints in protein crystal structure refinement
May 01, 2006
Publication: Quantum mechanical description of the interactions between DNA and water
August 11, 2004
Publication: PM3-compatible zinc parameters optimized for metalloenzyme active sites
February 13, 2004
Publication: Sodium Parameters for AM1 and PM3 Optimized Using a Modified Genetic Algorithm
February 13, 2004
Publication: Sodium Parameters for AM1 and PM3 Optimized Using a Modified Genetic Algorithm
December 17, 2000
Publication: Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems
November 14, 2000
Publication: Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method
November 14, 2000
Publication: Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method
June 15, 1999
Publication: Fully Quantum Mechanical Description of Proteins in Solution. Combining Linear Scaling Quantum Mechanical Methodologies with the Poisson-Boltzmann Equation
July 15, 1997
Publication: Fast, accurate semiempirical molecular orbital calculations for macromolecules
May 01, 1996
Publication: Semiempirical molecular orbital calculations with linear system size scaling