Molecular recognition is a crucial issue when aiming to interpret the mechanism of known active substances as well as to develop novel active candidates. Unfortunately, simulating the binding process is still a challenging task because it requires classical MD experiments in a long microsecond time scale that are affordable only with a high-level computational capacity. In order to overcome this limiting factor, we have recently implemented an alternative MD approach, named supervised molecular dynamics (SuMD), and successfully applied it to G protein-coupled receptors (GPCRs). SuMD enables the investigation of ligand–receptor binding events independently from the starting position, chemical structure of the ligand, and also from its recept...
Exploring at the molecular level, all possible ligand–protein approaching pathways and, consequently...
Exploring at the molecular level, all possible ligand–protein approaching pathways and, consequently...
Exploring at the molecular level, all possible ligand–protein approaching pathways and, consequently...
Molecular recognition is a crucial issue when aiming to interpret the mechanism of known active subs...
Molecular recognition is a crucial issue when aiming to interpret the mechanism of known active subs...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that enables the exploration of ligand-receptor recog...
The recent paradigm shift toward the use of the kinetics parameters in place of thermodynamic consta...
Exploring at the molecular level, all possible ligand–protein approaching pathways and, consequently...
Exploring at the molecular level, all possible ligand–protein approaching pathways and, consequently...
Exploring at the molecular level, all possible ligand–protein approaching pathways and, consequently...
Exploring at the molecular level, all possible ligand–protein approaching pathways and, consequently...
Molecular recognition is a crucial issue when aiming to interpret the mechanism of known active subs...
Molecular recognition is a crucial issue when aiming to interpret the mechanism of known active subs...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that allows the exploration of ligand–receptor recogn...
Supervised MD (SuMD) is a computational method that enables the exploration of ligand-receptor recog...
The recent paradigm shift toward the use of the kinetics parameters in place of thermodynamic consta...
Exploring at the molecular level, all possible ligand–protein approaching pathways and, consequently...
Exploring at the molecular level, all possible ligand–protein approaching pathways and, consequently...
Exploring at the molecular level, all possible ligand–protein approaching pathways and, consequently...
Exploring at the molecular level, all possible ligand–protein approaching pathways and, consequently...