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Bioinformatics (Oxford, England)|May 29, 2025
Nearl: extracting dynamic features from molecular dynamics trajectories for machine learning tasksYang Zhang, Andreas VitalisPatterns (New York, N.Y.)|February 3, 2025
Benchmarking the robustness of the correct identification of flexible 3D objects using common machine learning modelsYang Zhang, Andreas VitalisJournal of Chemical Information and Modeling|February 20, 2025
A FAIR-Compliant Management Solution for Molecular Simulation TrajectoriesAndreas Vitalis, Steffen Winkler, Yang Zhang, et al.Structure (London, England : 1993)|December 10, 2013
Equilibrium sampling approach to the interpretation of electron density mapsAndreas Vitalis, Amedeo CaflischJournal of Chemical Theory and Computation|November 24, 2015
Efficient Construction of Mesostate Networks from Molecular Dynamics TrajectoriesAndreas Vitalis, Amedeo CaflischJournal of Chemical Theory and Computation|November 24, 2015
50 Years of Lifson-Roig Models: Application to Molecular Simulation DataAndreas Vitalis, Amedeo CaflischJournal of Molecular Biology|August 17, 2010
Micelle-like architecture of the monomer ensemble of Alzheimer's amyloid-β peptide in aqueous solution and its implications for Aβ aggregationAndreas Vitalis, Amedeo CaflischPhysical Chemistry Chemical Physics : PCCP|October 18, 2018
Precise estimation of transfer free energies for ionic species between similar mediaCarmen Esposito, Andreas VitalisBiophysical Chemistry|May 3, 2011
Assessing the contribution of heterogeneous distributions of oligomers to aggregation mechanisms of polyglutamine peptidesAndreas Vitalis, Rohit V PappuJournal of Computational Chemistry|May 29, 2008
ABSINTH: a new continuum solvation model for simulations of polypeptides in aqueous solutionsAndreas Vitalis, Rohit V PappuPageof 1,202