Docking strategies for predicting protein-ligand interactions and their application to structure-based drug design [0.03%]
对接策略在预测蛋白质-配体相互作用及基于结构的药物设计中的应用
Zhiwei Ma,Abeeb Ajibade,Xiaoqin Zou
Zhiwei Ma
Molecular docking stands as a pivotal element in the realm of computer-aided drug design (CADD), consistently contributing to advancements in pharmaceutical research. In essence, it employs computer algorithms to identify the "best" match b...
Jun Li,Nils G Walter,Shi-Jie Chen
Jun Li
Single-molecule Förster Resonance Energy Transfer (smFRET) is a powerful biophysical technique that utilizes the distance-dependent energy transfer between donor and acceptor dyes linked to individual molecules, providing insights into mol...
Mathematical artificial intelligence design of mutation-proof COVID-19 monoclonal antibodies [0.03%]
数学人工设计抗变异新冠病毒的全人源单克隆抗体
Jiahui Chen,Guo-Wei Wei
Jiahui Chen
Emerging severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) variants have compromised existing vaccines and posed a grand challenge to coronavirus disease 2019 (COVID-19) prevention, control, and global economic recovery. For COVI...
SARS-CoV-2 becoming more infectious as revealed by algebraic topology and deep learning [0.03%]
代数拓扑学和深度学习揭示的越来越具传染性的SARS-CoV-2病毒
Jiahui Chen,Rui Wang,Guo-Wei Wei
Jiahui Chen
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused by coronavirus disease 2019 (COVID-19) has led to a tremendous human fatality and economic loss. SARS-CoV-2 infectivity is a key reason for the widespread viral transmissio...
Evolution of Coagulation-Fragmentation Stochastic Processes Using Accurate Chemical Master Equation Approach [0.03%]
利用精确化学主方程方法求解聚集-分裂随机场及其演化
Farid Manuchehrfar,Wei Tian,Tom Chou et al.
Farid Manuchehrfar et al.
Coagulation and fragmentation (CF) is a fundamental process in which smaller particles attach to each other to form larger clusters while existing clusters break up into smaller particles . It is a ubiquitous process that plays important ro...
Shuang Zhang,Kyle Yu Chen,Xiaoqin Zou
Shuang Zhang
A carbohydrate, also called saccharide in biochemistry, is a biomolecule consisting of carbon (C), hydrogen (H) and oxygen (O) atoms. For example, sugars are low molecular-weight carbohydrates, and starches are high molecular-weight carbohy...
A Bayes-inspired theory for optimally building an efficient coarse-grained folding force field [0.03%]
一种启发式贝叶斯理论的粗粒化折叠力场的最优构建方法
Travis Hurst,Dong Zhang,Yuanzhe Zhou et al.
Travis Hurst et al.
Because of their potential utility in predicting conformational changes and assessing folding dynamics, coarse-grained (CG) RNA folding models are appealing for rapid characterization of RNA molecules. Previously, we reported the iterative ...
Christopher Grow,Kaifu Gao,Duc Duy Nguyen et al.
Christopher Grow et al.
It remains a challenging task to generate a vast variety of novel compounds with desirable pharmacological properties. In this work, a generative network complex (GNC) is proposed as a new platform for designing novel compounds, predicting ...
Limei Cheng,Guo-Wei Wei,Tarek Leil
Limei Cheng
Hemostasis and thrombosis are often thought as two sides of the same clotting mechanism whereas hemostasis is a natural protective mechanism to prevent bleeding and thrombosis is a blood clot abnormally formulated inside a blood vessel, blo...
Scoring Functions for Protein-RNA Complex Structure Prediction: Advances, Applications, and Future Directions [0.03%]
蛋白质-RNA复合物结构预测的打分函数：进展、应用与未来方向
Liming Qiu,Xiaoqin Zou
Liming Qiu
Protein-RNA interaction is among the most essential of biological events in living cells, being involved in protein synthesizing, RNA processing and transport, DNA transcription, and regulation of gene expression, and many other critical bi...