about
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PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories.Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution.A Monte Carlo Resampling Approach for the Calculation of Hybrid Classical and Quantum Free Energies.Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo.On the Calculation of Acyl Chain Order Parameters from Lipid Simulations.Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical PerturbationsSurface reconstruction amendment to the intrinsic sampling methodUnexpected finite size effects in interfacial systems: Why bigger is not always better—Increase in uncertainty of surface tension with bulk phase widthPrediction of the closed conformation and insights into the mechanism of the membrane enzyme LpxRProtoCaller: Robust Automation of Binding Free Energy Calculations
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P50
description
chemist
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scheikundige
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name
Jonathan Essex
@ast
Jonathan Essex
@en
Jonathan Essex
@es
Jonathan Essex
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Jonathan Essex
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type
label
Jonathan Essex
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Jonathan Essex
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Jonathan Essex
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Jonathan Essex
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Jonathan Essex
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altLabel
Jonathan Essex
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Jonathan W Essex
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Jonathan W. Essex
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prefLabel
Jonathan Essex
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Jonathan Essex
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Jonathan Essex
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Jonathan Essex
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Jonathan Essex
@sl
P106
P21
P31
P496
0000-0003-2639-2746