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Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data
Online Contents | 2017| -
Data-Driven Molecular Dynamics: A Multifaceted Challenge
Free accessBASE | 2020|Contributors: Masetti, Matteo -
Role of Molecular Dynamics and Related Methods in Drug Discovery
Free accessBASE | 2016|Contributors: Masetti, Matteo -
Atomic-Level Characterization of the Chain-Flipping Mechanism in Fatty-Acids Biosynthesis
American Chemical Society | 2016| -
Dynamic Docking: A Paradigm Shift in Computational Drug Discovery
Free accessBASE | 2017|Contributors: Masetti, Matteo -
An Integrated Markov State Model and Path Metadynamics Approach To Characterize Drug Binding Processes
American Chemical Society | 2019| -
Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations
American Chemical Society | 2018| -
Exploring Complex Protein−Ligand Recognition Mechanisms with Coarse Metadynamics
American Chemical Society | 2009| -
Combining Dyad Protonation and Active Site Plasticity in BACE-1 Structure-Based Drug Design
American Chemical Society | 2012| -
Integrated Approach Including Docking, MD Simulations, and Network Analysis Highlights the Action Mechanism of the Cardiac hERG Activator RPR260243
Free accessAmerican Chemical Society | 2023| -
Conduction and Gating Properties of the TRAAK Channel from Molecular Dynamics Simulations with Different Force Fields
Free accessAmerican Chemical Society | 2020|
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