Andrea Cavalli
Orcid: 0000-0002-6370-1176
According to our database1,
Andrea Cavalli
authored at least 41 papers
between 2002 and 2024.
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Bibliography
2024
2023
Molecular Dynamics and Machine Learning Give Insights on the Flexibility-Activity Relationships in Tyrosine Kinome.
J. Chem. Inf. Model., August, 2023
2021
J. Chem. Inf. Model., 2021
Using Principal Paths to Walk Through Music and Visual Art Style Spaces Induced by Convolutional Neural Networks.
Cogn. Comput., 2021
Proceedings of the International Joint Conference on Neural Networks, 2021
Proceedings of the International Joint Conference on Neural Networks, 2021
2020
Neural Process. Lett., 2020
Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study.
J. Chem. Inf. Model., 2020
Bioinform., 2020
2019
Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.
J. Chem. Inf. Model., 2019
2018
Addendum to BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.
J. Chem. Inf. Model., 2018
BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.
J. Chem. Inf. Model., 2018
Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2018
Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors.
J. Chem. Inf. Model., 2018
Proceedings of the Machine Learning, Optimization, and Data Science, 2018
2017
Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.
J. Comput. Chem., 2017
2015
Keys to Lipid Selection in Fatty Acid Amide Hydrolase Catalysis: Structural Flexibility, Gating Residues and Multiple Binding Pockets.
PLoS Comput. Biol., 2015
A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.
J. Chem. Inf. Model., 2015
Unveiling the Atomic-Level Determinants of Acylase-Ligand Complexes: An Experimental and Computational Study.
J. Chem. Inf. Model., 2015
Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential Dynamics.
J. Chem. Inf. Model., 2015
2014
Steered Molecular Dynamics Simulations for Studying Protein-Ligand Interaction in Cyclin-Dependent Kinase 5.
J. Chem. Inf. Model., 2014
Kinetic Characterization of Fragment Binding in AmpC β-Lactamase by High-Throughput Molecular Simulations.
J. Chem. Inf. Model., 2014
ALMOST: An all atom molecular simulation toolkit for protein structure determination.
J. Comput. Chem., 2014
2013
Proceedings of the Modeling and Control of Dialysis Systems, 2013
Collecting and Assessing Human Lactate Dehydrogenase-A Conformations for Structure-Based Virtual Screening.
J. Chem. Inf. Model., 2013
2012
Combining Dyad Protonation and Active Site Plasticity in BACE-1 Structure-Based Drug Design.
J. Chem. Inf. Model., 2012
In Silico Deconstruction of ATP-Competitive Inhibitors of Glycogen Synthase Kinase-3β.
J. Chem. Inf. Model., 2012
2011
J. Chem. Inf. Model., 2011
An Innovative Protocol for Comparing Protein Binding Sites via Atomic Grid Maps.
Proceedings of the KDIR 2011, 2011
2009
Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations.
J. Comput. Chem., 2009
2008
Mechanical Features of <i>Plasmodium falciparum</i> Acyl Carrier Protein in the Delivery of Substrates.
J. Chem. Inf. Model., 2008
Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies.
J. Comput. Chem., 2008
Alpha7 nicotinic acetylcholine receptor agonists: Prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach.
J. Comput. Chem., 2008
2006
A Comparative Study on the Application of Hierarchical-Agglomerative Clustering Approaches to Organize Outputs of Reiterated Docking Runs.
J. Chem. Inf. Model., 2006
AClAP, Autonomous hierarchical agglomerative Cluster Analysis based protocol to partition conformational datasets.
Proceedings of the Proceedings 14th International Conference on Intelligent Systems for Molecular Biology 2006, 2006
2003
Implementation and Characterization of Protein Folding on a Desktop Computational Grid - Is CHARMM a Suitable Candidate for the United Devices MetaProcessor?
Proceedings of the 17th International Parallel and Distributed Processing Symposium (IPDPS 2003), 2003
Combining Task- and Data Parallelism to Speed up Protein Folding on a Desktop Grid Platform.
Proceedings of the 3rd IEEE International Symposium on Cluster Computing and the Grid (CCGrid 2003), 2003
2002
Performance Characterization of a Molecular Dynamics Code on PC Clusters: Is There Any Easy Parallelism in CHARMM?.
Proceedings of the 16th International Parallel and Distributed Processing Symposium (IPDPS 2002), 2002