COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed

Gelijkaardige items

• COSMOsim3D for drug-similarity, alignment, and molecular field analysis
  door: Klamt, Andreas, et al.
  Gepubliceerd in: (2012)
• Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy
  door: Piccini, GiovanniMaria, et al.
  Gepubliceerd in: (2016)
• TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
  door: Balasubramani, Sree Ganesh, et al.
  Gepubliceerd in: (2020)
• Ab initio quantum chemistry: Methodology and applications
  door: Friesner, Richard A.
  Gepubliceerd in: (2005)
• Network-Forming Nanoclusters in Binary As–S/Se Glasses: From Ab Initio Quantum Chemical Modeling to Experimental Evidences
  door: Hyla, M.
  Gepubliceerd in: (2017)