Jae-Hoon Kim

TL;DR: A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided in this paper, covering approximately the last seven years, including developments in density functional theory and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces.

TL;DR: A more detailed understanding of histone lysine methylation is necessary for elucidating complex biological processes and, ultimately, for developing and improving disease treatments.

TL;DR: The Q-Chem quantum chemistry program package as discussed by the authors provides a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, and methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques.

TL;DR: This work presents a framework for learning a continuous representation of materials and building a model for new discovery using latent space representation, and suggests computational efficiency of generative models that can explore chemical compositional space effectively by learning the distributions of known materials for crystal structure prediction.

TL;DR: A three-step approach for installing authentic posttranslational modifications in recombinant proteins, using the established O-phosphoserine orthogonal translation system, which offers a powerful tool to engineer diverse designer proteins.