Extracting hydration sites around proteins from explicit water simulations

scientific article published in July 2002

Extracting hydration sites around proteins from explicit water simulations is …
instance of (P31):
scholarly articleQ13442814

External links are
P8978DBLP publication IDjournals/jcc/HenchmanM02
P356DOI10.1002/JCC.10074
P698PubMed publication ID11984847

P50authorJ. Andrew McCammonQ6104601
P2093author name stringRichard H Henchman
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A global model of the protein-solvent interfaceQ34114932
Residence times of water molecules in the hydration sites of myoglobinQ34174504
Analysis of a 10-ns molecular dynamics simulation of mouse acetylcholinesteraseQ34176038
Hydration of proteins. A comparison of experimental residence times of water molecules solvating the bovine pancreatic trypsin inhibitor with theoretical model calculationsQ36696201
Distribution function implied dynamics versus residence times and correlations: solvation shells of myoglobinQ36747528
Water: now you see it, now you don'tQ40700389
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Mouse acetylcholinesterase unliganded and in complex with huperzine A: a comparison of molecular dynamics simulationsQ41667437
Integral equation theories for predicting water structure around molecules.Q51931447
Structural chemistry of biomolecular hydration via computer simulation: the proximity criterion.Q52651811
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Molecular dynamics with coupling to an external bathQ57569060
Water penetration and escape in proteinsQ57875300
Active-site gorge and buried water molecules in crystal structures of acetylcholinesterase from Torpedo californica 1 1Edited by R. HuberQ57998492
Molecular dynamics simulation of solvated azurin: Correlation between surface solvent accessibility and water residence timesQ59576384
Determination of water structure around biomolecules using X-ray and neutron diffraction methodsQ69576069
Solvent effects on protein motion and protein effects on solvent motion. Dynamics of the active site region of lysozymeQ69703244
The influence of a protein on water dynamics in its vicinity investigated by molecular dynamics simulationQ71623223
P433issue9
P304page(s)861-869
P577publication date2002-07-01
P1433published inJournal of Computational ChemistryQ3186908
P1476titleExtracting hydration sites around proteins from explicit water simulations
P478volume23

Reverse relations

cites work (P2860)
Q37719514A medicinal chemist's guide to molecular interactions
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Q40272621Dynamics of water molecules in the bacteriorhodopsin trimer in explicit lipid/water environment
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