We study protein folding, amyloid aggregation, ligand docking, and complex networks.
Free Energy Guided Sampling
How Does Darunavir Prevent HIV-1 Protease Dimerization?
Mechanisms and kinetics of amyloid aggregation investigated by a phenomenological coarse-grained model
Ultrametricity in Protein Folding Dynamics
Efficient Construction of Mesostate Networks from Molecular Dynamics Trajectories
Complexity in Protein Folding: Simulation Meets Experiment
50 Years of Lifson–Roig Models: Application to Molecular Simulation Data
Hydrogen bonding penalty upon ligand binding.
Surfactant Effects on Amyloid Aggregation Kinetics.
Disordered binding of small molecules to A{beta}12-28.
Delineation of Folding Pathways of a β-Sheet Mini-Protein.
Dynamics in the active site of β-secretase: A network analysis of atomistic simulations.
Structural Basis for Inhibiting β-Amyloid Oligomerization by a Non-Coded β-Breaker-Substituted Endomorphin Analogue.
In silico identification and crystal structure validation of caspase-3 inhibitors without a P1 aspartic acid moiety.
Small Molecule Binding to Proteins: Affinity and Binding/Unbinding Dynamics from Atomistic Simulations.
Equilibrium Distribution from Distributed Computing (Simulations of Protein Folding).
Wordom: A user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces.
The free energy landscape of small molecule unbinding.
A Gain-of-Function Mutation of Arabidopsis CRYPTOCHROME1 Promotes Flowering.
Free Energy Surfaces from Single-Distance Information.
designed by