Protein-protein Interfaces
Protein-Protein Interfaces
Dynamic Equilibrium
States of Water
Water and Mineral Acquisition
Quality of Water
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Updated: Jan 22, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Muhammad Nawaz Qaisrani1, Luca Grisanti2, Ralph Gebauer3
1International School for Advanced Studies, Via Bonomea 265, 34136 Trieste, Italy and The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151 Trieste, Italy. ahassana@ictp.it mqaisran@ictp.it.
Water behavior at amino acid crystal surfaces is crucial for nucleation. Molecular dynamics simulations reveal distinct water structures and dynamics at l-glutamine surfaces, impacting crystal formation.
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