C&EN24 天
The Quantum Information Science Challenge for Chemistry
You are free to share (copy and redistribute) this article in any medium or format within the parameters below: Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must ...
C&EN1 个月
Molecular Fragmentation and Recombination for the Synthesis of GFP Chromophore Analogues
College of Polymer Science and Engineering, State Key Laboratory of Polymer Materials Engineering, Sichuan University, Chengdu 610065 ,P. R. China ...
Frontiers6 年
Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes
The NMR chemical shifts of neocarzinostatin (NCS)-chromophore binding complex calculated by AF-QM/MM accurately reproduce the large-sized system results. The 1 H chemical shift perturbations (CSP) ...