Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.
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Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulationsComplexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown.Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections.Assessing the stability of free-energy perturbation calculations by performing variations in the method.Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
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Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.
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article científic
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article scientifique
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articolo scientifico
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artigo científico
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bilimsel makale
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scientific article published on 27 April 2016
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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Converging ligand-binding free ...... the quantum mechanical level.
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Converging ligand-binding free ...... the quantum mechanical level.
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type
label
Converging ligand-binding free ...... the quantum mechanical level.
@en
Converging ligand-binding free ...... the quantum mechanical level.
@nl
prefLabel
Converging ligand-binding free ...... the quantum mechanical level.
@en
Converging ligand-binding free ...... the quantum mechanical level.
@nl
P2860
P356
P1476
Converging ligand-binding free ...... t the quantum mechanical level
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P2093
Martin A Olsson
P2860
P304
P356
10.1002/JCC.24375
P577
2016-04-27T00:00:00Z