Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo.

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Biomolecular Simulations Under Realistic Macroscopic Salt Conditions.Large-scale analysis of water stability in bromodomain binding pockets with grand canonical Monte Carlo

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Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo.

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Replica-Exchange and Standard ...... h Grand Canonical Monte Carlo.

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Replica-Exchange and Standard ...... h Grand Canonical Monte Carlo.

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Replica-Exchange and Standard ...... h Grand Canonical Monte Carlo.

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Replica-Exchange and Standard ...... h Grand Canonical Monte Carlo.

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Replica-Exchange and Standard ...... h Grand Canonical Monte Carlo.

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Replica-Exchange and Standard ...... h Grand Canonical Monte Carlo.

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Replica-Exchange and Standard ...... h Grand Canonical Monte Carlo.

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Ana I Cabedo Martinez

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Christopher Cave-Ayland

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Gregory A Ross

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Hannah E Bruce Macdonald

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P2860

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The role of water molecules in the structure-based design of (5-hydroxynorvaline)-2-cyclosporin: synthesis, biological activity, and crystallographic analysis with cyclophilin A

Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors

Disordered water within a hydrophobic protein cavity visualized by x-ray crystallography

Structure-based design of potent inhibitors of scytalone dehydratase: displacement of a water molecule from the active site

Rapid and accurate prediction and scoring of water molecules in protein binding sites

pH replica-exchange method based on discrete protonation states

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6373-6381

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scholarly article

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10.1021/ACS.JCTC.7B00738

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

P478

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

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Jonathan Essex

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2017-11-01T00:00:00Z

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29091438

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5729546

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Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo.

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P2860

P2860

Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo.

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P1476

P2093

P2860

P304

P31

P356

P433

P478

P50

P577

P698

P932

P356

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P1476

P2093

P2860

P304

P31

P356

P433

P478

P50

P577

P698

P932