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Showing 2015 · physics.chem-phShow all
3 papers · 2 filters
physics.chem-ph2015★ 88 cited
Linearized Coupled Cluster Correction on the Antisymmetric Product of 1 reference orbital Geminals
Katharina Boguslawski, Paul W. Ayers
We present a Linearized Coupled Cluster (LCC) correction based on an Antisymmetric Product of 1 reference orbital Geminals (AP1roG) reference state. In our LCC ansatz, the cluster…
physics.chem-ph2015★ 9 cited
Accurate non-covalent interaction energies via an efficient MP2 scaling procedure
E. Fabiano, F. Della Sala, I. Grabowski
Using the observed proportionality of CCSD(T) and MP2 correlation interaction energies [I. Grabowski, E. Fabiano, F. Della Sala, Phys. Chem. Chem. Phys. 15, 15485 (2013)] we propos…
physics.chem-ph2015★ 26 cited
Memetic Algorithms for Ligand Expulsion from Protein Cavities
Jakub Rydzewski, Wieslaw Nowak
Ligand diffusion through proteins is a fundamental process governing biological signaling and enzymatic catalysis. The complex topology of protein tunnels results in difficulties w…