Andrea Cavalli

Thomas Stricker, Michela Taufer, Andrea Cavalli, 2003, CCGrid 2003. 3rd IEEE/ACM International Symposium on Cluster Computing and the Grid, 2003. Proceedings..

An Automated Docking Protocol for hERG Channel Blockers

Andrea Cavalli, Maurizio Recanatini, Matteo Masetti, 2013, J. Chem. Inf. Model..

Combining Task- and Data Parallelism to Speed up Protein Folding on a Desktop Grid Platform Is efficient protein folding possible with CHARMM on the United Devices MetaProcessor?

Michela Taufer, Andrea Cavalli, Amedeo Caflisch, 2002 .

Enhancing coevolution-based contact prediction by imposing structural self-consistency of the contacts

Andrea Cavalli, Kresten Lindorff-Larsen, Maher M. Kassem, 2018 .

Structural optimization of super-repellent surfaces

Fridolin Okkels, Peter Bøggild, Andrea Cavalli, 2013 .

A Comparative Study on the Application of Hierarchical-Agglomerative Clustering Approaches to Organize Outputs of Reiterated Docking Runs

Andrea Cavalli, Maurizio Recanatini, Giovanni Bottegoni, 2006, J. Chem. Inf. Model..

Enhancing coevolution-based contact prediction by imposing structural self-consistency of the contacts

Kresten Lindorff-Larsen, Andrea Cavalli, Maher M. Kassem, 2018, bioRxiv.

An Innovative Protocol for Comparing Protein Binding Sites via Atomic Grid Maps

Manuele Bicego, Vittorio Murino, Andrea Cavalli, 2011, KDIR.

An Integrated Markov State Model and Path Metadynamics Approach to Characterize Drug Binding Processes.

Rommie E. Amaro, Andrea Cavalli, Rommie E Amaro, 2019, Journal of chemical theory and computation.

Insights into docking and scoring neuronal α4β2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations

Andrea Cavalli, Giovanni Grazioso, Jacopo Sgrignani, 2009, Journal of computational chemistry.

Ionic Dialysance and Conductivity Modeling

Ahmad Taher Azar, Andrea Cavalli, Giuseppe Pontoriero, 2013, Modelling and Control of Dialysis Systems.

ALMOST: An all atom molecular simulation toolkit for protein structure determination

Carlo Camilloni, Michele Vendruscolo, Andrea Cavalli, 2014, J. Comput. Chem..

Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data

Andrea Cavalli, Maurizio Recanatini, Matteo Masetti, 2017, J. Comput. Chem..

AClAP, Autonomous hierarchical agglomerative Cluster Analysis based protocol to partition conformational datasets

Andrea Cavalli, Maurizio Recanatini, Walter Rocchia, 2006, ISMB.

Quantification of Entropy-Loss in Replica-Averaged Modeling.

Simon Olsson, Andrea Cavalli, A. Cavalli, 2015, Journal of chemical theory and computation.

Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential Dynamics

Andrea Cavalli, Giovanni Grazioso, Jacopo Sgrignani, 2015, J. Chem. Inf. Model..

Structure-Based Predictions of Activity Cliffs

Ruben Abagyan, Andrea Cavalli, Irina Kufareva, 2015, J. Chem. Inf. Model..

Collecting and Assessing Human Lactate Dehydrogenase-A Conformations for Structure-Based Virtual Screening

Andrea Cavalli, Maurizio Recanatini, Matteo Masetti, 2013, J. Chem. Inf. Model..

Implementation and characterization of protein folding on a desktop computational grid. Is CHARMM a suitable candidate for the United Devices MetaProcessor?

Thomas Stricker, Michela Taufer, Andrea Cavalli, 2003, Proceedings International Parallel and Distributed Processing Symposium.

Kinetic Characterization of Fragment Binding in AmpC β-Lactamase by High-Throughput Molecular Simulations

Andrea Cavalli, Paola Bisignano, Matthew J. Harvey, 2014, J. Chem. Inf. Model..

Parametric optimization of inverse trapezoid oleophobic surfaces.

Fridolin Okkels, Peter Bøggild, Andrea Cavalli, 2012, Langmuir : the ACS journal of surfaces and colloids.

Electrically induced drop detachment and ejection

Evelyn N. Wang, Andrea Cavalli, Daniel J. Preston, 2016 .