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Journal Articles
- 2023
[j2]Raimondas Galvelis
, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis:
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics. J. Chem. Inf. Model. 63(18): 5701-5708 (2023)- 2021
- [j1]Roberto Fino, Dominik Lenhart, Vishal C. Kalel, Charlotte A. Softley, Valeria Napolitano, Ryan Byrne, Wolfgang Schliebs, Maciej Dawidowski, Ralf Erdmann, Michael Sattler, Gisbert Schneider, Oliver Plettenburg, Grzegorz M. Popowicz:
Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2, 3, 4, 5-Tetrahydrobenzo[F][1, 4]oxazepines as Potential New Trypanocidal Agents. J. Chem. Inf. Model. 61(10): 5256-5268 (2021)
Conference and Workshop Papers
- 2015
- [c1]Luigi Di Biasi, Roberto Fino, Rosaura Parisi, Lucia Sessa, Giuseppe Cattaneo, Alfredo De Santis, Pio Iannelli, Stefano Piotto:
Novel Algorithm for Efficient Distribution of Molecular Docking Calculations. WIVACE 2015: 65-74
Informal and Other Publications
- 2022
- [i1]Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis:
NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics. CoRR abs/2201.08110 (2022)
Coauthor Index
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