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Data · dataset · 2024

The input file and benchmark test results of combined structure free energy perturbation (CS-FEP)

Listed in ScienceDB

The topological and coordinate files, the MD simulation control file and benchmark test results for the CS-FEP calculation, including the targets of bace, CDK2, jnk1, MCL1, p38, ptp1b, thrombin and tyk2.

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Catalogue records · 1

Topics

From keywords
Earth & Environmental Science · Energy · Engineering · Humanities · Life Sciences · Social Science
Inferred from text
Simulation 75%
Provenance · 1 source records, 12 field assertions
SourceKeyLast seenRaw
ScienceDB10.57760/sciencedb.0693811 d agoJSON v1
FieldAssertionExtractorEvidence
access_levelsource · scidb cnconnector:scidb_cn@1.0.0
concepts[field].local:field:earth-environmentalmapping · scidb cnconnector:scidb_cn@1.0.0
concepts[field].local:field:energymapping · scidb cnconnector:scidb_cn@1.0.0
concepts[field].local:field:engineeringmapping · scidb cnconnector:scidb_cn@1.0.0
concepts[field].local:field:humanitiesmapping · scidb cnconnector:scidb_cn@1.0.0
concepts[field].local:field:life-sciencesmapping · scidb cnconnector:scidb_cn@1.0.0
concepts[field].local:field:social-sciencemapping · scidb cnconnector:scidb_cn@1.0.0
concepts[method].local:method:simulationenrichment · scidb cnkeyword-concept-rules@1.0.0title+description (75%)
descriptionsource · scidb cnconnector:scidb_cn@1.0.0/metadata/dc/description
licensesource · scidb cnconnector:scidb_cn@1.0.0/metadata/dc/rights
publication_datesource · scidb cnconnector:scidb_cn@1.0.0
titlesource · scidb cnconnector:scidb_cn@1.0.0/metadata/dc/title