CALLEA, LARA
CALLEA, LARA
DIPARTIMENTO DI SCIENZE DELL'AMBIENTE E DELLA TERRA (DEPARTMENT OF EARTH AND ENVIRONMENTAL SCIENCES - DISAT)
Self-organizing maps of unbiased ligand-target binding pathways and kinetics
2024 Callea, L; Caprai, C; Bonati, L; Giorgino, T; Motta, S
The AhR Signaling Mechanism: A Structural Point of View
2024 Bonati, L; Motta, S; Callea, L
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
2023 Raghavan, B; Paulikat, M; Ahmad, K; Callea, L; Rizzi, A; Ippoliti, E; Mandelli, D; Bonati, L; De Vivo, M; Carloni, P
MODELING OF LIGAND-PROTEIN BINDING WITH ADVANCED MOLECULAR DYNAMICS METHODS
2022 Callea, L
No dance, no partner! A tale of receptor flexibility in docking and virtual screening
2022 Basciu, A; Callea, L; Motta, S; Bonvin, A; Bonati, L; Vargiu, A
PathDetect-SOM: A Neural Network Approach for the Identification of Pathways in Ligand Binding Simulations
2022 Motta, S; Callea, L; Bonati, L; Pandini, A
A Neural Network Approach for the Identification of Pathways in Molecular Dynamics Simulations of Ligand Binding
2021 Motta, S; Callea, L; Bonati, L; Pandini, A
Metadynamics-Based Approaches for Modeling the Hypoxia-Inducible Factor 2α Ligand Binding Process
2021 Callea, L; Bonati, L; Motta, S
Study of ligand binding to HIF-2α through Path-Metadynamics
2021 Motta, S; Callea, L; Bonati, L
Modeling of Ligand Binding to the HIF-2α Protein with Enhanced Sampling Methods
2019 Callea, L; Motta, S; Bonati, L
Exploring the PXR ligand binding mechanism with advanced Molecular Dynamics methods
2018 Motta, S; Callea, L; Giani Tagliabue, S; Bonati, L
Role of dynamics in ligand-protein interactions: modelling of binding to the pregnane x receptor
2018 Callea, L; Motta, S; Giani Tagliabue, S; Bonati, L