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Advanced filters: Author: Valerio Rizzi Clear advanced filters

The role of water in host-guest interaction

Computational approaches to predict water’s role in host-ligand binding attract a great deal of attention. Here the authors use a metadynamics enhanced sampling method and machine learning to compute binding energies for host-guest systems from the SAMPL5 challenge and provide details of water structural changes.

Valerio Rizzi
Luigi Bonati
Michele Parrinello
ResearchOpen Access04 Jan 2021
Nature Communications

Volume: 12, P: 1-7
Water regulates the residence time of Benzamidine in Trypsin

Water is an essential part of any biological system, yet many aspects of its role remain elusive. Here the authors show, in a paradigmatic ligand-protein system, that water modulates the ligand residence time in a complex and non-local way, with possible implications in drug design.

Narjes Ansari
Valerio Rizzi
Michele Parrinello
ResearchOpen Access16 Sept 2022
Nature Communications

Volume: 13, P: 1-9
Inelastic electron injection in a water chain

Valerio Rizzi
Tchavdar N. Todorov
Jorge J. Kohanoff
ResearchOpen Access28 Mar 2017
Scientific Reports

Volume: 7, P: 1-9
Counteracting gemcitabine+nab-paclitaxel induced dysbiosis in KRAS wild type and KRAS^G12D mutated pancreatic cancer in vivo model

Concetta Panebianco
Federica Pisati
Valerio Pazienza
ResearchOpen Access05 Apr 2023
Cell Death Discovery

Volume: 9, P: 1-11
Developing a consensus on the core educational content to be acquired by people with spinal cord injuries during rehabilitation: findings from a Delphi study followed by a Consensus Conference

Alberto Borraccino
Alessio Conti
Valerio Dimonte
Research09 Jun 2021
Spinal Cord

Volume: 59, P: 1187-1199