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JCC
1998
71views more  JCC 1998»
15 years 1 months ago
Docking small ligands in flexible binding sites
: 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...
Joannis Apostolakis, Andreas Plückthun, Amede...
IPPS
2010
IEEE
14 years 11 months ago
Parallelization of DQMC simulation for strongly correlated electron systems
Abstract--Determinant Quantum Monte Carlo (DQMC) simulation has been widely used to reveal macroscopic properties of strong correlated materials. However, parallelization of the DQ...
Che-Rung Lee, I-Hsin Chung, Zhaojun Bai