![jmol crystalline solid jmol crystalline solid](http://chemistry9e23.weebly.com/uploads/3/7/8/5/37854697/3018601.png)
To take advantage of the temporal information from the simulations, we enhanced contact matrices data with temporal dynamism representation, which are then modeled with unsupervised convolutional variational autoencoder (CVAE). Contact matrices are calculated as the preliminary features extracted from the simulations. Results: The initial data collection is achieved with physics-based molecular dynamics (MD) simulation. We propose a combined machine learning and molecular modeling approach that partially automates lead optimization workflow in silico, providing suggestions for modification hot spots. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. High Diastereoselectivity in the Yang Photocyclization via Remote Hydrogen Abstraction Reaction.Background: Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Photochemical & Photobiological Sciences 2018, 17 Nanosecond laser flash photolysis of a 6-nitroindolinospiropyran in solution and in nanocrystalline suspension under single excitation conditions. International Journal of Pharmaceutics 2019, 566, 500-512.
![jmol crystalline solid jmol crystalline solid](http://www.graylark.com/eve/Caesium-chloride-3D-ionic.png)
![jmol crystalline solid jmol crystalline solid](https://www.mdpi.com/ijms/ijms-10-04102/article_deploy/html/images/ijms-10-04102f5-1024.png)
Implementation of a mathematical model for the photochemical kinetics of a solid form active pharmaceutical ingredient. Thermosalient Amphidynamic Molecular Machines: Motion at the Molecular and Macroscopic Scales. Garcia-Garibay, Panče Naumov, Braulio Rodríguez-Molina. Abraham Colin-Molina, Durga Prasad Karothu, Marcus J.Journal of the American Chemical Society 2014, 136 Solid State Molecular Dynamic Investigation of An Inclusion Ferroelectric: crown-6)]BF4. Heng-Yun Ye, Shen-Hui Li, Yi Zhang, Lei Zhou, Feng Deng, and Ren-Gen Xiong.Journal of the American Chemical Society 2015, 137 Exciton Delocalization Drives Rapid Singlet Fission in Nanoparticles of Acene Derivatives. Transmission Spectroscopy and Kinetics in Crystalline Solids Using Aqueous Nanocrystalline Suspensions: The Spiropyran-Merocyanine Photochromic System. The Journal of Physical Chemistry Letters 2017, 8 Photochemistry and Transmission Pump–Probe Spectroscopy of 2-Azidobiphenyls in Aqueous Nanocrystalline Suspensions: Simplified Kinetics in Crystalline Solids. The Journal of Organic Chemistry 2017, 82 Triplet Sensitized Photodenitrogenation of Δ2-1,2,3-Triazolines To Form Aziridines in Solution and in the Crystalline State: Observation of the Triplet 1,3-Alkyl-aminyl Biradical. Journal of the American Chemical Society 2018, 140 Supramolecular Photochirogenesis Driven by Higher-Order Complexation: Enantiodifferentiating Photocyclodimerization of 2-Anthracenecarboxylate to Slipped Cyclodimers via a 2:2 Complex with β-Cyclodextrin. Chruma, Masaki Nishijima, Gaku Fukuhara, Tadashi Mori, Yoshihisa Inoue, Cheng Yang. Xueqin Wei, Wanhua Wu, Ryohei Matsushita, Zhiqiang Yan, Dayang Zhou, Jason J.The Journal of Organic Chemistry 2019, 84 Mechanistic Studies of Adamantylacetophenones with Competing Reaction Pathways in Solution and in the Crystalline Solid State. The Journal of Physical Chemistry Letters 2021, 12 Unprecedentedly Ultrafast Dynamics of Excited States of C═C Photoswitching Molecules in Nanocrystals and Microcrystals. Junhong Pang, Ziqi Deng, Shanshan Sun, Guanheng Huang, Guohui Zhang, Amjad Islam, Li Dang, David Lee Phillips, Ming-De Li.This article is cited by 13 publications. Our experimental findings include a solid-state quantum yield for reaction that is 3 times greater than that in solution, a Norrish type II hydrogen-transfer reaction that is about 8 times faster in crystals than in solution, and a biradical decay that occurs on the same time scale as conformational exchange, which helps to explain the diastereoselectivity observed in the solid state. The transient spectroscopy measurements were complemented with solid-state NMR spectroscopy spin–lattice relaxation experiments using isotopically labeled samples and with the analysis of variable-temperature anisotropic displacement parameters from single-crystal X-ray diffraction to determine the rate of interconversion of biradical conformers by rotation of the globular adamantyl group. In an effort to determine the details of the solid-state reaction mechanism and diastereoselectivity in the Norrish type II and Yang cyclization of crystalline α-adamantyl- p-methoxyacetophenone, we determined its solid-state quantum yields and transient kinetics using nanocrystalline suspensions.