Yu Kang

Dec 26, 2024 | mdpi.com | Yu Kang

1. IntroductionThe 17th century saw the beginning of several revolutionary advances, including the expansion of industry, the advent of globalization, which allowed for more interconnection and communication, and advancements in agriculture, which allowed for greater food security []. The climatic problem is a direct result of the technological gap that has opened up between humans and the natural world [].

May 7, 2024 | pubs.rsc.org | Hao Ren |Huan Chen |Yu Kang |Wei Liu

Non-fibril Amyloid Aggregation at the Air/Water Interface: Self-adaptive Pathway Resulting in a 2D Janus Nanofilm Amyloid states of proteins are implicated in several neurodegenerative diseases and bioadhesion processes. However, the classical amyloid fibrillization mechanism fails to adequately explain the formation of polymorphic aggregates and their adhesion to various surfaces.

Feb 10, 2024 | pubs.acs.org | Xujun Zhang |Chao Shen |Haotian Zhang |Yu Kang

ConspectusMolecular docking, also termed ligand docking (LD), is a pivotal element of structure-based virtual screening (SBVS) used to predict the binding conformations and affinities of protein–ligand complexes. Traditional LD methodologies rely on a search and scoring framework, utilizing heuristic algorithms to explore binding conformations and scoring functions to evaluate binding strengths.

Oct 18, 2023 | dx.doi.org | RenLing Hu |Jintu Zhang |Yu Kang |Zhe Wang

Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2024, XXXX, XXX Terms & Conditions Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses).

Sep 7, 2023 | nature.com | Chao Shen |Yu Kang |Furui Liu |Guangyong Chen |Chang-Yu Hsieh |RenLing Hu

AbstractMost molecular generative models based on artificial intelligence for de novo drug design are ligand-centric and do not consider the detailed three-dimensional geometries of protein binding pockets. Pocket-aware three-dimensional molecular generation is challenging due to the need to impose physical equivariance and to evaluate protein–ligand interactions when incrementally growing partially built molecules.