QSLE-v1.0: A New Software Package for the Calculation of Coupled Quantum-Classical Dynamics in Condensed Phases Based on a Stochastic Approach.

Recently, a stochastic version of the quantum-classical Liouville equation has been proposed [Campeggio, J.; Cortivo, R.; Zerbetto, M.

characterization of acute myeloid leukemia patients undergoing hypomethylating agents and venetoclax regimen reveals a venetoclax-specific effect on non-suppressive regulatory T cells and PD-1TIM3 exhausted CD8 T cells.

Acute myeloid leukemia (AML) is an aggressive heterogeneous disease characterized by several alterations of the immune system prompting disease progression and treatment response. The therapies available for AML can affect lymphocyte function, limiting the efficacy of immunotherapy while hindering leukemia-specific immune reactions. Recently, the treatment based on Venetoclax (VEN), a specific B-cell lymphoma 2 (BCL-2) inhibitor, in combination with hypomethylating agents (HMAs) or low-dose cytarabine, has emerged as a promising clinical strategy in AML.

Balancing Protection and Quality in Big Data Analytics Pipelines.

Existing data engine implementations do not properly manage the conflict between the need of protecting and sharing data, which is hampering the spread of big data applications and limiting their impact. These two requirements have often been studied and defined independently, leading to a conceptual and technological misalignment. This article presents the architecture and technical implementation of a data engine addressing this conflict by integrating a new governance solution based on access control within a big data analytics pipeline.

Analysis of Velocity Autocorrelation Functions from Molecular Dynamics Simulations of a Small Peptide by the Generalized Langevin Equation with a Power-Law Kernel.

Internal motions play an essential role in the biological functions of proteins and have been the subject of numerous theoretical and spectroscopic studies. Such complex environments are associated with anomalous diffusion where, in contrast to the classical Brownian motion, the relevant correlation functions have power law decays with time. In this work, we investigate the presence of long memory stochastic processes through the analysis of atomic velocity autocorrelation functions.

Intrinsic Flexibility beyond the Highly Ordered DNA Tetrahedron: An Integrative Spectroscopic and Molecular Dynamics Approach.

Since the introduction of DNA-based architectures, in the past decade, DNA tetrahedrons have aroused great interest. Applications of such nanostructures require structural control, especially in the perspective of their possible functionalities. In this work, an integrated approach for structural characterization of a tetrahedron structure is proposed with a focus on the fundamental biophysical aspects driving the assembly process.