Model for the fast estimation of basis set superposition error in biomolecular systems
about
Exploring chemistry with the fragment molecular orbital method.Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns.Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory.The Movable Type Method Applied to Protein-Ligand BindingTheoretical aspects of hydrolysis of peptide bonds by zinc metalloenzymes.Erratum: “Model for the fast estimation of basis set superposition error in biomolecular systems”.Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.A Computational Tool for Accelerated Analysis of Oligomeric Proanthocyanidins in Plants.Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules.Ab initio modelling of the anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane corrected for intramolecular BSSE.Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.Exploring short intramolecular interactions in alkylaromatic substrates.
P2860
Q37992836-78217425-C122-47F5-9AFC-D2BFCB922EC7Q38391952-37BDF2A7-8E32-404B-A807-F2927C28B015Q38864309-16014E28-E903-4B18-9BE5-570F647B6DE8Q41852852-686BD8B4-6997-43F3-A742-12AF87FFF9C1Q44532231-EF2FF7FD-A375-43B0-8894-2C5D50FFDED1Q46081432-1E8311E5-5A0B-4142-A02A-3D700AD1A715Q46699500-EB28B19C-6DCD-40C3-89FE-EB2F3E69B64EQ47878341-591CBE78-9E2A-4140-95EE-8E3879979EFEQ47964163-B200B3A5-DBFE-4352-9A0D-E9FDA3DC25F6Q48640782-724729B5-8D23-459E-A356-9019BFFA05F7Q48786307-83548864-0E7C-4081-A3EE-A56F99B4E238Q51358761-6D9D0BA2-6D39-4049-B754-8052ADFCEAE9Q51381410-E2BD9EB4-D28F-4AD9-87B4-DDD757919826
P2860
Model for the fast estimation of basis set superposition error in biomolecular systems
description
2011 nî lūn-bûn
@nan
2011 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
Model for the fast estimation of basis set superposition error in biomolecular systems
@ast
Model for the fast estimation of basis set superposition error in biomolecular systems
@en
type
label
Model for the fast estimation of basis set superposition error in biomolecular systems
@ast
Model for the fast estimation of basis set superposition error in biomolecular systems
@en
prefLabel
Model for the fast estimation of basis set superposition error in biomolecular systems
@ast
Model for the fast estimation of basis set superposition error in biomolecular systems
@en
P2093
P2860
P356
P1476
Model for the fast estimation of basis set superposition error in biomolecular systems
@en
P2093
John C Faver
Kenneth M Merz
Zheng Zheng
P2507
P2860
P304
P356
10.1063/1.3641894
P407
P577
2011-10-01T00:00:00Z