The aim of docking is to accurately predict the structure of a ligand within the constraints of a
receptor binding site and to correctly estimate the strength of binding. We discuss, in detail …

A conformational selection method, based on hydrogen bond (Hbond) network analysis, has
been designed in order to rationalize the configurations sampled using molecular dynamics …

More and more studies demonstrated that β2 adrenergic receptor (β2-AR) plays a crucial
role for the treatment of heart failure. Chuanwu and Fuzi have been used over thousands of …

Ray casting on graphics processing units (GPUs) opens new possibilities for molecular
visualization. We describe the implementation and calculation of diverse molecular …

Protein‐ligand docking is widely applied to structure‐based virtual screening for drug
discovery. This article presents a novel docking technique, PRL‐Dock, based on hydrogen …

Soluble growth stimulation expressed gene 2 (sST2) is a new generation biomarker in the
diagnosis and prognosis of heart failure (HF). Here, the sST2-specific aptamers were …

A systematic optimization model for binding sequence selection in computational enzyme
design was developed based on the transition state theory of enzyme catalysis and graph …

While satellite cells play a key role in the hypertrophy, repair, and regeneration of skeletal
muscles, their response to heat exposure remains poorly understood, particularly in beef …

Hydrogen bonding provides useful information for the study of protein–ligand interactions.
However, the physical role that a hydrogen bond plays and its 3D surface characteristics in …

Prediction of peptide binding to human leukocyte antigen (HLA) molecules is essential to a
wide range of clinical entities from vaccine design to stem cell transplant compatibility. Here …