Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.
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Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical MethodsThe Nature of Activated Non-classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand ComplexesCharge-dependent many-body exchange and dispersion interactions in combined QM/MM simulationsThe application of quantum mechanics in structure-based drug design.Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method.Current and emerging opportunities for molecular simulations in structure-based drug design.Error estimates for (semi-)empirical dispersion terms and large biomacromolecules.Dispersion-driven conformational isomerism in σ-bonded dimers of larger acenes.Theoretical approach towards the understanding of asymmetric additions of dialkylzinc to enals and iminals catalysed by [2.2]paracyclophane-based N,O-ligands.A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes.Assemble-And-Match: A Novel Hybrid Tool for Enhancing Education and Research in Rational Structure Based Drug Design.Linear-scaling symmetry-adapted perturbation theory with scaled dispersion.Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation.Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking.Computational methods for the description of pharmacologically relevant platinum complexes – molecular structure and bond dissociationThe resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term
P2860
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P2860
Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
2011年學術文章
@zh-hant
name
Protein-ligand interaction ene ...... l wave function based methods.
@en
Protein-ligand interaction ene ...... l wave function based methods.
@nl
type
label
Protein-ligand interaction ene ...... l wave function based methods.
@en
Protein-ligand interaction ene ...... l wave function based methods.
@nl
prefLabel
Protein-ligand interaction ene ...... l wave function based methods.
@en
Protein-ligand interaction ene ...... l wave function based methods.
@nl
P2093
P356
P1476
Protein-ligand interaction ene ...... l wave function based methods.
@en
P2093
Dimitrios G Liakos
Jens Antony
Stefan Grimme
P304
11210-11220
P356
10.1021/JP203963F
P407
P50
P577
2011-08-15T00:00:00Z