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1 Ergebnisse
1
Tinker-OpenMM : Absolute and Relative Alchemical Free Energ..:
Harger, Matthew
;
Li, Daniel
;
Wang, Zhi
...
info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24853. , 2017
Link:
https://hal.archives-ouvertes.fr/hal-01571313
RT Journal T1
Tinker-OpenMM : Absolute and Relative Alchemical Free Energies using AMOEBA on GPUs
UL https://suche.suub.uni-bremen.de/peid=base-ftccsdartic:oai:HAL:hal-01571313v1&Exemplar=1&LAN=DE A1 Harger, Matthew A1 Li, Daniel A1 Wang, Zhi A1 Dalby, Kevin A1 Lagardère, Louis A1 Piquemal, Jean-Philip A1 Ponder, Jay A1 Ren, Pengyu PB HAL CCSD; Wiley YR 2017 K1 Polarizable force field AMOEBA K1 GPU Graphic Processor K1 GPU computing K1 Molecular modeling K1 Quantum chemistry K1 Free energy K1 Drug Discovery K1 Drug design K1 Molecular dynamics K1 [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry K1 [SDV.SP]Life Sciences [q-bio]/Pharmaceutical sciences K1 [INFO.INFO-MO]Computer Science [cs]/Modeling and Simulation JF info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24853 LK http://dx.doi.org/https://hal.archives-ouvertes.fr/hal-01571313 DO https://hal.archives-ouvertes.fr/hal-01571313 SF ELIB - SuUB Bremen
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