In this work, we introduced an improved linear interaction energy (LIE) method
parameterization for computations of protein–ligand binding free energies. The protocol …

Accurate calculations of free energies involved in small-molecule binding to a receptor are
challenging. Interactions between ligand, receptor, and solvent molecules have to be …

The performance of several structure-based design (SBD) approaches in predicting the
binding affinity of diverse small molecule inhibitors co-crystallized to human renin was …

One of the essential challenges in the description of receptor–drug interactions in the
presence of various polyvalent cations (such as zinc, magnesium, or iron) is the accurate …

Métodos computacionais são usados para gerar estruturas de complexo proteína-ligante e
estimar suas afinidades. Esse trabalho investigou como as diferentes representações da …

Enzimas são catalisadores de extraordinária eficiência, capazes de acelerar reações
químicas até vinte ordens de magnitude [1]! Também possuem grande seletividade pelos …

Proton dependent oligopeptide transporters (POTs) play a central role in nitrogen
homeostasis by coupling the uptake of dipeptides and tripeptides to the proton …