Thermodynamic Insight into the Effects of Water Displacement and Rearrangement upon Ligand Modifications using Molecular Dynamics Simulations

scientific article published on 30 May 2018

Thermodynamic Insight into the Effects of Water Displacement and Rearrangement upon Ligand Modifications using Molecular Dynamics Simulations is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1002/CMDC.201800093
P698PubMed publication ID29726604

P50authorMartin SmieškoQ59688694
P2093author name stringJoel Wahl
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P4510describes a project that usesmolecular dynamics simulationQ901663
P433issue13
P304page(s)1325-1335
P577publication date2018-05-30
P1433published inChemMedChemQ2962252
P1476titleThermodynamic Insight into the Effects of Water Displacement and Rearrangement upon Ligand Modifications using Molecular Dynamics Simulations
P478volume13

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cites work (P2860)
Q92702841Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity
Q91034551Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules
Q91235937Spontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic Resolution
Q92917819Water in protein hydration and ligand recognition

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