Sfoglia per Autore
Multiscale Molecular Modelling of ATP-Fueled Supramolecular Polymerisation and Depolymerisation**
2021 C. Perego, L. Pesce, R. Capelli, S.J. George, G.M. Pavan
A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields
2021 R. Capelli, A. Gardin, C. Empereur-Mot, G. Doni, G.M. Pavan
Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein-Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors
2021 Q. Zhao, R. Capelli, P. Carloni, B. Luscher, J. Li, G. Rossetti
Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution
2022 L.G. Hoang, J. Gossen, R. Capelli, T.T. Nguyen, Z. Sun, K. Zuo, J.B. Schulz, G. Rossetti, P. Carloni
Density-tunable pathway complexity in a minimalistic self-assembly model
2022 M. Becchi, R. Capelli, C. Perego, G.M. Pavan, C. Micheletti
Controlling the length of porphyrin supramolecular polymers via coupled equilibria and dilution-induced supramolecular polymerization
2022 E. Weyandt, L. Leanza, R. Capelli, G.M. Pavan, G. Vantomme, E.W. Meijer
Automatic multi-objective optimization of coarse-grained lipid force fields using SwarmCG
2022 C. Empereur-Mot, R. Capelli, M. Perrone, C. Caruso, G. Doni, G.M. Pavan
Porous covalent organic nanotubes and their assembly in loops and toroids
2022 K. Koner, S. Karak, S. Kandambeth, S. Karak, N. Thomas, L. Leanza, C. Perego, L. Pesce, R. Capelli, M. Moun, M. Bhakar, T.G. Ajithkumar, G.M. Pavan, R. Banerjee
Ephemeral ice-like local environments in classical rigid models of liquid water
2022 R. Capelli, F. Muniz-Miranda, G.M. Pavan
Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective
2022 K. Ahmad, A. Rizzi, R. Capelli, D. Mandelli, W. Lyu, P. Carloni
Topological origin of the protein folding transition
2022 L. Di Cairano, R. Capelli, G. Bel-Hadj-Aissa, M. Pettini
Lessons Learned from Multiobjective Automatic Optimizations of Classical Three-Site Rigid Water Models Using Microscopic and Macroscopic Target Experimental Observables
2023 M. Perrone, R. Capelli, C. Empereur-mot, A. Hassanali, G.M. Pavan
Atomistic Insights into Hydrogen-Bonded Supramolecular Capsule Self-Assembly Dynamics
2023 R. Capelli, G. Piccini
Computational Epitope Prediction and Design for Antibody Development and Detection
2023 R. Capelli, S.A. Serapian, G. Colombo
Automatic Optimization of Lipid Models in the Martini Force Field Using SwarmCG
2023 C. Empereur-mot, K.B. Pedersen, R. Capelli, M. Crippa, C. Caruso, M. Perrone, P.C.T. Souza, S.J. Marrink, G.M. Pavan
A Model for the Rapid Assessment of Solution Structures for 24-Atom Macrocycles: The Impact of β-Branched Amino Acids on Conformation
2023 A.J. Menke, C.J. Gloor, L.E. Claton, M.A. Mekhail, H. Pan, M.D. Stewart, K.N. Green, J.H. Reibenspies, G.M. Pavan, R. Capelli, E.E. Simanek
Machine Learning-Based Modeling of Olfactory Receptors in Their Inactive State: Human OR51E2 as a Case Study
2023 M. Alfonso-Prieto, R. Capelli
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET
2023 K. Zuo, R. Capelli, G. Rossetti, R. Nechushtai, P. Carloni
Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design
2023 K. Zuo, A. Kranjc, R. Capelli, G. Rossetti, R. Nechushtai, P. Carloni
Accurate and Efficient SAXS/SANS Implementation Including Solvation Layer Effects Suitable for Molecular Simulations
2023 F. Ballabio, C. Paissoni, M. Bollati, M. de Rosa, R. Capelli, C. Camilloni
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