Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation.

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Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation.

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2018 nî lūn-bûn

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2018年の論文

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2018年学术文章

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2018年学术文章

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2018年学术文章

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2018年学术文章

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2018年学术文章

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2018年学术文章

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2018年學術文章

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2018年學術文章

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Predicting Binding Free Energi ...... lties of Protein Conformation.

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Predicting Binding Free Energi ...... lties of Protein Conformation.

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Predicting Binding Free Energi ...... lties of Protein Conformation.

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Predicting Binding Free Energi ...... lties of Protein Conformation.

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Predicting Binding Free Energi ...... lties of Protein Conformation.

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Predicting Binding Free Energi ...... lties of Protein Conformation.

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P1476

Predicting Binding Free Energi ...... lties of Protein Conformation.

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P2093

Henrik Keränen

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P2860

Mechanism for the allosteric regulation of phosphodiesterase 2A deduced from the X-ray structure of a near full-length construct

X-ray crystal structure of phosphodiesterase 2 in complex with a highly selective, nanomolar inhibitor reveals a binding-induced pocket important for selectivity

Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP)

Dynamics of folded proteins

Lead optimization mapper: automating free energy calculations for lead optimization.

Molecular dynamics simulations and drug discovery

Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.

A large-scale test of free-energy simulation estimates of protein-ligand binding affinities.

Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents

On achieving high accuracy and reliability in the calculation of relative protein-ligand binding affinities.

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4883

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scholarly article

P356

10.1038/S41598-018-23039-5

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P407

English

P433

http://www.w3.org/2001/XMLSchema#string

P478

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P50

Gary Tresadern

Laura Pérez-Benito

Herman van Vlijmen

P577

2018-03-20T00:00:00Z

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P698

29559702

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P932

5861043

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