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"siRNA traffic lights": arabino-configured 2'-anchors for fluorescent dyes are key for dual color readout in cell imaging

artículo científico publicado en 2018

A Molecular Dynamics-Quantum Mechanics Theoretical Study of DNA-Mediated Charge Transport in Hydrated Ionic Liquids

artículo científico publicado en 2018

Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology

artículo científico publicado en 2022

Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.

artículo científico publicado en 2017

Coarse-grained time-dependent density functional simulation of charge transfer in complex systems: application to hole transfer in DNA.

artículo científico publicado en 2010

Coupled-perturbed DFTB-QM/MM metadynamics: Application to proton-coupled electron transfer

artículo científico publicado en 2018

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

scientific article published on 01 March 2020

DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex

scientific article published on 29 September 2020

Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details.

artículo científico publicado en 2017

Molecular Dynamics Investigation of gluazo, a Photo-Switchable Ligand for the Glutamate Receptor GluK2.

artículo científico publicado en 2015

Nonadiabatic QM/MM simulations of fast charge transfer in Escherichia coli DNA photolyase

artículo científico publicado en 2011

Orthogonal ¹⁹F-labeling for solid-state NMR reveals the conformation and orientation of short peptaibols in membranes

artículo científico publicado en 2018

Parametrization of the SCC-DFTB Method for Halogens

artículo científico publicado en 2013

Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors

artículo científico publicado en 2020

Polaron Effects on Charge Transport through Molecular Wires: A Multiscale Approach.

artículo científico publicado en 2016

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

artículo científico publicado en 2016

Solvent fluctuations drive the hole transfer in DNA: a mixed quantum-classical study

artículo científico publicado en 2009

Tetrameric Charge-Zipper Assembly of the TisB Peptide in Membranes-Computer Simulation and Experiment

scientific article published on 14 February 2019

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