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The Journal of Physical Chemistry. A|June 8, 2018
Controlling Heterogeneous Catalysis of Water Dissociation Using Cu-Ni Bimetallic Alloy Surfaces: A Quantum Dynamics StudyDhiman Ray, Smita Ghosh, Ashwani K Tiwari
Chemical Science|July 8, 2022
Point mutations in SARS-CoV-2 variants induce long-range dynamical perturbations in neutralizing antibodiesDhiman Ray, Riley Nicolas Quijano, Ioan Andricioaei
The Journal of Chemical Physics|April 8, 2023
Predicting residue cooperativity during protein folding: A combined, molecular dynamics and unsupervised learning approachPraveen Ranganath Prabhakar, Dhiman Ray, Ioan Andricioaei
The Journal of Chemical Physics|September 16, 2024
DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variablesThorben Fröhlking, Valerio Rizzi, Simone Aureli, et al.
Journal of Chemical Information and Modeling|November 11, 2024
Investigating Ligand-Mediated Conformational Dynamics of Pre-miR21: A Machine-Learning-Aided Enhanced Sampling StudySimone Aureli, Francesco Bellina, Valerio Rizzi, et al.
Journal of Chemical Theory and Computation|July 28, 2025
Enhanced Sampling and Tailored Collective Variables Yield Reproducible Free Energy Landscapes of Beta-1 Adrenergic Receptor ActivationSimone Aureli, Valerio Rizzi, Nicola Piasentin, et al.
The Journal of Chemical Physics|May 15, 2024
Deep learning path-like collective variable for enhanced sampling molecular dynamicsThorben Fröhlking, Luigi Bonati, Valerio Rizzi, et al.
Carbohydrate Polymers|April 11, 2015
Sodium carboxymethylcellulose-induced aggregation of 1-decyl-3-methylimidazolium chloride in aqueous solutionsDhiman Ray, Sourav Das, Ranjit De, et al.
The Journal of Physical Chemistry. B|February 7, 2024
Addressing Suboptimal Poses in Nonequilibrium Alchemical CalculationsMaurice Karrenbrock, Valerio Rizzi, Piero Procacci, et al.
Journal of Chemical Theory and Computation|April 2, 2024
SWISH-X, an Expanded Approach to Detect Cryptic Pockets in Proteins and at Protein-Protein InterfacesAlberto Borsatto, Eleonora Gianquinto, Valerio Rizzi, et al.
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