Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.

• Virtual screening : development of a novel structure-based method 

  Virtanen, Salla (University of Jyväskylä, 2013)

• A Practical Perspective : The Effect of Ligand Conformers on the Negative Image-Based Screening 

  Ahinko, Mira; Kurkinen, Sami; Niinivehmas, Sanna; Pentikäinen, Olli; Postila, Pekka (MDPI Center, 2019)

  Negative image-based (NIB) screening is a rigid molecular docking methodology that can also be employed in docking rescoring. During the NIB screening, a negative image is generated based on the target protein’s ...

• Structure and IR Spectroscopic Properties of HNCO Complexes with SO2 Isolated in Solid Argon 

  Krupa, Justyna; Wierzejewska, Maria; Lundell, Jan (MDPI AG, 2021)

  FTIR spectroscopy was combined with the matrix isolation technique and quantum chemical calculations with the aim of studying complexes of isocyanic acid with sulfur dioxide. The structures of the HNCO⋯SO2 complexes of ...

• Effect of ligand-binding on protein function 

  Ylilauri, Mikko (University of Jyväskylä, 2014)

• Suitability of MMGBSA for the selection of correct ligand binding modes from docking results 

  Ahinko, Mira; Niinivehmas, Sanna; Jokinen, Elmeri; Pentikäinen, Olli (Wiley-Blackwell Publishing, Inc., 2019)

  The estimation of the correct binding mode and affinity of a ligand into a target protein using computational methods is challenging. However, docking can introduce poses from which the correct binding mode could be ...