Results 111 to 120 of about 535,188 (168)

GRID Superscalar aplicat a la química computacional

La química computacional és la branca de la química que se n’encarrega de la utilització d’entorns computacionals per la resolució de problemes químics.
Díaz Capell, Joan
core  

Ensemble Docking, MD, and MM/PBSA Identify Flavonoids as Putative Modulators of EFNB2/B3-Nipah Virus G Interaction. [PDF]

Int J Mol Sci
Vargas-Echeverría C, Saurith-Coronell O, Sierra-Hernandez O, Santos-Rodríguez JF, Rodríguez-Macías JD, Mora JR, Paz JL, Rómero Pájaro BJ, Idarraga Negrete GD, Moura RO, Nascimento IJDS, Brazón EAM.   +11 more
europepmc   +1 more source

Complex Networks in Bioactive Peptide Research: A Methodological Review. [PDF]

Biomolecules
Castillo-Mendieta K, Agüero-Chapin G, Brazón EAM, Mora JR, Pérez-Pérez N, Cubillán N, García-Jacas CR, Marrero-Ponce Y.   +7 more
europepmc   +1 more source

Asymmetric Total Syntheses of Eliglustat and C2-<i>epi</i>-Eliglustat. [PDF]

J Org Chem
Mellado-Hidalgo M, Costa AM, Romea P, Urpí F, Aullón G.   +4 more
europepmc   +1 more source

Aromaticity-Induced Spin State Switching and High-Spin States in Non-Alternant Polyradicals. [PDF]

J Comput Chem
Betkhoshvili S, de P R Moreira I, Poater J, Bofill JM.   +3 more
europepmc   +1 more source

Rational Design of Supramolecular Fe and Mn Oxidation Catalysts. [PDF]

Acc Chem Res
Olivo G, Costas M, Di Stefano S.
europepmc   +1 more source

Light-Induced Rotation of a Molecular Motor in the Confined Space of a Metal-Organic Nanocage. [PDF]

J Am Chem Soc
Fuertes-Espinosa C, Ovalle M, Gisbert Y, Sabrià C, Iannace V, Luis JM, Feixas F, Ryabchun A, Ribas X, Feringa BL.   +9 more
europepmc   +1 more source

Ligand-Controlled Valley and Spin Properties in Ni-Based Two-Dimensional Metal-Organic Frameworks. [PDF]

J Phys Chem C Nanomater Interfaces
Falsafi N, Abedinpour SH, Nazari F, Illas F.   +3 more
europepmc   +1 more source

Predicting enantiomer migration order of levobunolol via sequential computational modeling. [PDF]

J Mol Model
Maia PP, Freitas RMD, Guimarães L, Nascimento CS.   +3 more
europepmc   +1 more source

Iterative Bump-and-Hole Engineering Creates a Bioorthogonal Reporter for <i>N</i>-Acetylglucosaminyltransferase I. [PDF]

J Am Chem Soc
Liu Y, Pieters S, Bineva-Todd G, Sagiroglugil M, Burnap SA, Hoddle F, Cioce A, Ohara A, Schmidt SD, Bruemmer K, Bertozzi CR, Polizzi K, Struwe WB, Rovira C, Schumann B.   +14 more
europepmc   +1 more source