Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

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http://www.wikidata.org/entity/Q45955975
Recent advances in QM/MM free energy calculations using reference potentialsPredicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulationsAccurate calculation of the absolute free energy of binding for drug molecules.Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting SchemesAn efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulationsCurrent and emerging opportunities for molecular simulations in structure-based drug design.Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections.Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.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
P2860

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

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http://www.wikidata.org/entity/Q45955975
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Free energies of binding from ...... to ligand hydration energies.
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Free energies of binding from ...... to ligand hydration energies.
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Free energies of binding from ...... to ligand hydration energies.
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Free energies of binding from ...... to ligand hydration energies.
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Free energies of binding from ...... to ligand hydration energies.
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Free energies of binding from ...... to ligand hydration energies.
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Free energies of binding from ...... n to ligand hydration energies
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P2093
P304
P31
P356
P407
P433
P478
P50
P577
P698