Funnel-based restraint well-tempered metadynamics simulations were applied to predict residence time of two ligands bound to MetAP-II, along with ligand association and dissociation mechanism involving the identification of binding hotspot during ligands’ egressing
The determination of drug residence times, which define the time an inhibitor is in complex with its...
One of the intrinsic properties of proteins is their capacity to interact selectively with other mol...
<div><p>Matrix metalloproteinases are a family of Zn-proteases involved in tissue remodeling and in ...
Understanding the unbinding kinetics of protein–ligand complexes is considered a significant approac...
Understanding the structural and energetic requisites of ligand binding toward its molecular target ...
Understanding the structural and energetic requisites of ligand binding toward its molecular target ...
The ability to predict the mechanisms and the associated rate constants of protein-ligand unbinding ...
A detailed understanding of the interaction between a drug candidate molecule and its target is esse...
Methionine aminopeptidase (MetAP) enzymes play a critical role in bacterial cell survival by cleavin...
Speeding the molecular binding process is of particular interest in many fields. While traditional b...
This study presents a novel computational approach to study molecular recognition and binding kineti...
Understanding and control of structures and rates involved in protein ligand binding are essential f...
It is widely accepted that drug-target association and dissociation rates directly affect drug effic...
The determination of drug residence times, which define the time an inhibitor is in complex with its...
Understanding and control of structures and rates involved in protein ligand binding are essential f...
The determination of drug residence times, which define the time an inhibitor is in complex with its...
One of the intrinsic properties of proteins is their capacity to interact selectively with other mol...
<div><p>Matrix metalloproteinases are a family of Zn-proteases involved in tissue remodeling and in ...
Understanding the unbinding kinetics of protein–ligand complexes is considered a significant approac...
Understanding the structural and energetic requisites of ligand binding toward its molecular target ...
Understanding the structural and energetic requisites of ligand binding toward its molecular target ...
The ability to predict the mechanisms and the associated rate constants of protein-ligand unbinding ...
A detailed understanding of the interaction between a drug candidate molecule and its target is esse...
Methionine aminopeptidase (MetAP) enzymes play a critical role in bacterial cell survival by cleavin...
Speeding the molecular binding process is of particular interest in many fields. While traditional b...
This study presents a novel computational approach to study molecular recognition and binding kineti...
Understanding and control of structures and rates involved in protein ligand binding are essential f...
It is widely accepted that drug-target association and dissociation rates directly affect drug effic...
The determination of drug residence times, which define the time an inhibitor is in complex with its...
Understanding and control of structures and rates involved in protein ligand binding are essential f...
The determination of drug residence times, which define the time an inhibitor is in complex with its...
One of the intrinsic properties of proteins is their capacity to interact selectively with other mol...
<div><p>Matrix metalloproteinases are a family of Zn-proteases involved in tissue remodeling and in ...
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