Walter Rocchia

According to our database, Walter Rocchia authored at least 23 papers between 2002 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

Replica-exchange optimization of antibody fragments.

Miguel A. Soler, Nikola Minovski, Walter Rocchia, Sara Fortuna

Comput. Biol. Chem., April, 2023

2022

SHREC 2022: Protein-ligand binding site recognition.

Luca Gagliardi, Andrea Raffo, Ulderico Fugacci, Silvia Biasotti, Walter Rocchia, Hao Huang, Boulbaba Ben Amor, Yi Fang, Yuanyuan Zhang, Xiao Wang, Charles Christoffer, Daisuke Kihara, Apostolos Axenopoulos, Stelios K. Mylonas, Petros Daras

Comput. Graph., 2022

2021

Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers.

Agastya P. Bhati, Shunzhou Wan, Dario Alfè, Austin R. Clyde, Mathis Bode, Li Tan, Mikhail Titov, André Merzky, Matteo Turilli, Shantenu Jha, Roger R. Highfield, Walter Rocchia, Nicola Scafuri, Sauro Succi, Dieter Kranzlmüller, Gerald Mathias, David Wifling, Yann Donon, Alberto Di Meglio, Sofia Vallecorsa, Heng Ma, Anda Trifan, Arvind Ramanathan, Tom Brettin, Alexander Partin, Fangfang Xia, Xiaotan Duan, Rick Stevens, Peter V. Coveney

CoRR, 2021

SHREC 2021: Retrieval and classification of protein surfaces equipped with physical and chemical properties.

Andrea Raffo, Ulderico Fugacci, Silvia Biasotti, Walter Rocchia, Yonghuai Liu, Ekpo Otu, Reyer Zwiggelaar, David Hunter, Evangelia I. Zacharaki, Eleftheria Psatha, Dimitrios Laskos, Gerasimos Arvanitis, Konstantinos Moustakas, Tunde Aderinwale, Charles Christoffer, Woong-Hee Shin, Daisuke Kihara, Andrea Giachetti, Huu-Nghia Nguyen, Tuan-Duy Nguyen, Vinh-Thuyen Nguyen-Truong, Danh Le-Thanh, Hai-Dang Nguyen, Minh-Triet Tran

Comput. Graph., 2021

2020

PypKa: A Flexible Python Module for Poisson-Boltzmann-Based pKa Calculations.

Pedro B. P. S. Reis, Diogo Vila-Viçosa, Walter Rocchia, Miguel Machuqueiro

J. Chem. Inf. Model., 2020

2019

Finding Principal Paths in Data Space.

Marco Jacopo Ferrarotti, Walter Rocchia, Sergio Decherchi

IEEE Trans. Neural Networks Learn. Syst., 2019

Cognitive Insights into Sentic Spaces Using Principal Paths.

Edoardo Ragusa, Paolo Gastaldo, Rodolfo Zunino, Marco Jacopo Ferrarotti, Walter Rocchia, Sergio Decherchi

Cogn. Comput., 2019

NanoShaper-VMD interface: computing and visualizing surfaces, pockets and channels in molecular systems.

Sergio Decherchi, Andrea Spitaleri, John E. Stone, Walter Rocchia

Bioinform., 2019

2018

Addendum to BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.

Sergio Decherchi, Giovanni Bottegoni, Andrea Spitaleri, Walter Rocchia, Andrea Cavalli

J. Chem. Inf. Model., 2018

BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.

Sergio Decherchi, Giovanni Bottegoni, Andrea Spitaleri, Walter Rocchia, Andrea Cavalli

J. Chem. Inf. Model., 2018

2017

Import Vector Domain Description: A Kernel Logistic One-Class Learning Algorithm.

Sergio Decherchi, Walter Rocchia

IEEE Trans. Neural Networks Learn. Syst., 2017

Distributed Kernel K-Means for Large Scale Clustering.

Marco Jacopo Ferrarotti, Sergio Decherchi, Walter Rocchia

CoRR, 2017

2015

A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.

Francesca Spyrakis, Paolo Benedetti, Sergio Decherchi, Walter Rocchia, Andrea Cavalli, Stefano Alcaro, Francesco Ortuso, Massimo Baroni, Gabriele Cruciani

J. Chem. Inf. Model., 2015

2014

Steered Molecular Dynamics Simulations for Studying Protein-Ligand Interaction in Cyclin-Dependent Kinase 5.

Jagdish Suresh Patel, Anna Berteotti, Simone Ronsisvalle, Walter Rocchia, Andrea Cavalli

J. Chem. Inf. Model., 2014

CUDA accelerated molecular surface generation.

Daniele D'Agostino, Andrea Clematis, Sergio Decherchi, Walter Rocchia, Luciano Milanesi, Ivan Merelli

Concurr. Comput. Pract. Exp., 2014

GPU linear and non-linear Poisson-Boltzmann solver module for DelPhi.

José Colmenares, Jesús Ortiz, Walter Rocchia

Bioinform., 2014

2013

Solving the Linearized Poisson-Boltzmann Equation on GPUs Using CUDA.

José Colmenares, Jesús Ortiz, Sergio Decherchi, Amir Fijany, Walter Rocchia

Proceedings of the 21st Euromicro International Conference on Parallel, 2013

2011

CUDA Accelerated Blobby Molecular Surface Generation.

Daniele D'Agostino, Sergio Decherchi, Antonella Galizia, José Colmenares, Alfonso Quarati, Walter Rocchia, Andrea Clematis

Proceedings of the Parallel Processing and Applied Mathematics, 2011

2009

SDPhound, a Mutual Information-Based Method to Investigate Specificity-Determining Positions.

Sara Bonella, Walter Rocchia, Pietro Amat, Riccardo Nifosí, Valentina Tozzini

Algorithms, 2009

2006

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

Giovanni Bottegoni, Walter Rocchia, Maurizio Recanatini, Andrea Cavalli

Proceedings of the Proceedings 14th International Conference on Intelligent Systems for Molecular Biology 2006, 2006

2005

Poisson-boltzmann equation boundary conditions for biological applications.

Walter Rocchia

Math. Comput. Model., 2005

2004

^JavaProtein Dossier: a novel web-based data visualization tool for comprehensive analysis of protein structure.

Goran Neshich, Walter Rocchia, Adauto L. Mancini, Michel E. B. Yamagishi, Paula R. Kuser, Renato Fileto, Christian Baudet, Ivan P. Pinto, Arnaldo J. Montagner, Juliana F. Palandrani, João N. Krauchenco, Renato C. Torres, Savio Souza, Roberto C. Togawa, Roberto H. Higa

Nucleic Acids Res., 2004

2002

Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: Applications to the molecular systems and geometric objects.

Walter Rocchia, Sundaram Sridharan, Anthony Nicholls, Emil Alexov, Alessandro Chiabrera, Barry Honig

J. Comput. Chem., 2002