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5 results in Authors: Valerio Rizzi

Theoretical and Computational Chemistry

Addressing sub-optimal poses in non-equilibrium alchemical calculations

Maurice Karrenbrock, Valerio Rizzi, Piero Procacci, Francesco Luigi Gervasio

Version 1 posted 03 October 2023

383

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Theoretical and Computational Chemistry

Discover, Sample and Refine: Exploring Chemistry with Enhanced Sampling Techniques

Umberto Raucci, Valerio Rizzi, Michele Parrinello

Version 1 posted 09 December 2021

744

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Theoretical and Computational Chemistry

Unexpected single ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease

Simone Albani, Elisa Costanzi, Gia Linh Hoang, Maria Kuzikov, Marcus Frings, Narjes Ansari, Nicola Demitri, The Toan Nguyen, Valerio Rizzi, Jörg Bernhard Schulz, Carsten Bolm, Andrea Zaliani, Paolo Carloni, Paola Storici, Giulia Rossetti

Version 1 posted 02 June 2023

318

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Theoretical and Computational Chemistry

Enhanced Sampling with Sub-optimal Collective Variables: Reconciling Accuracy and Convergence Speed

Dhiman Ray, Valerio Rizzi

Version 1 posted 18 September 2024

111

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Theoretical and Computational Chemistry

Absolute Binding Free Energies with OneOPES

Maurice Karrenbrock, Alberto Borsatto, Valerio Rizzi, Dominykas Lukauskis, Simone Aureli, Francesco Luigi Gervasio

Version 2 posted 01 August 2024

936

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