Semi‐Automated Pipeline for Transition State Search of Molecular Photoswitches
ChemPhotoChem, EarlyView.A semi‐automated pipeline for the transition state search of molecular switches (PiTS3) is reported, which facilitates the search, optimization, and conformational analysis of transition states of photochemical switches based on the stilbene, imine, aza‐diarylethene, and norbornadiene structures.
Roman Yu. Peshkov +2 more
wiley +1 more source
Equivariant learning leveraging geometric invariances in 3D molecular conformers for accurate prediction of quantum chemical properties. [PDF]
Sci RepSun J, Cao Y, Hu H, Qi B.
europepmc +1 more source
Impact of dihedral angle in aryl group on photocyclization reactivity of inverse type diarylethenes
M. Suganuma +8 more
openalex +1 more source
PhiSiCal-Checkup: A Bayesian framework to validate amino acid conformations within experimental protein structures. [PDF]
Proc Natl Acad Sci U S AAmarasinghe PR +6 more
europepmc +1 more source
Role of Substitution Patterns in Four Regioisomeric Tetraphenylethylene-Thiophene Derivatives. [PDF]
MoleculesHou S +7 more
europepmc +1 more source
Triarylpyrylium-based fluorescent DNA-binding dyes - facile synthesis, substituent effects, and sensing mechanism. [PDF]
RSC AdvDomahidy F +6 more
europepmc +1 more source
Dynamics of a light-driven molecular rotary motor in an optical cavity. [PDF]
Nat CommunLee IS, Filatov M, Min SK.
europepmc +1 more source
Investigation of the Effect of C-Terminal Adjacent Phenylalanine Residues on Asparagine Deamidation by Quantum Chemical Calculations. [PDF]
Int J Mol SciKato K +5 more
europepmc +1 more source