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Journal of Chemical Theory and Computation|July 9, 2024
OBIWAN: An Element-Wise Scalable Feed-Forward Neural Network PotentialStefano Martire, Sergio Decherchi, Andrea CavalliChemical Reviews|October 2, 2020
Thermodynamics and Kinetics of Drug-Target Binding by Molecular SimulationSergio Decherchi, Andrea CavalliJournal of Chemical Theory and Computation|July 14, 2021
Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free EnergyMartina Bertazzo, Dorothea Gobbo, Sergio Decherchi, et al.Journal of Chemical Theory and Computation|January 20, 2018
Fast Dynamic Docking Guided by Adaptive Electrostatic Bias: The MD-Binding ApproachAndrea Spitaleri, Sergio Decherchi, Andrea Cavalli, et al.Journal of Chemical Theory and Computation|February 5, 2025
Nonequilibrium Binding Free Energy Simulations: Minimizing DissipationEleonora Serra, Alessia Ghidini, Sergio Decherchi, et al.Bioinformatics (Oxford, England)|May 22, 2020
Spathial: an R package for the evolutionary analysis of biological dataErika Gardini, Federico M Giorgi, Sergio Decherchi, et al.Frontiers in Pharmacology|July 18, 2022
Probabilistic Pocket Druggability Prediction <i>via</i> One-Class LearningRiccardo Aguti, Erika Gardini, Martina Bertazzo, et al.Nature Communications|January 28, 2015
The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learningSergio Decherchi, Anna Berteotti, Giovanni Bottegoni, et al.Frontiers in Medicine|October 22, 2021
Opportunities and Challenges for Machine Learning in Rare DiseasesSergio Decherchi, Elena Pedrini, Marina Mordenti, et al.Journal of Chemical Information and Modeling|June 30, 2025
NanoShaperWeb: Molecular Surface and Pocket Detection Made VisualCarlo Abate, Eleonora Serra, Walter Rocchia, et al.Pageof 42