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Showing 1 to 12 of 56 entries
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Glycosylated cell-penetrating peptides and their conjugates to a proapoptotic peptide: preparation by click chemistry and cell viability studies.

Journal of chemical biology

Dutot L, Lécorché P, Burlina F, Marquant R, Point V, Sagan S, Chassaing G, Mallet JM, Lavielle S.
PMID: 19899012
J Chem Biol. 2009 Nov 10;3(2):51-65. doi: 10.1007/s12154-009-0031-9.

UNLABELLED: Cell-penetrating peptides (CPPs), which are usually short basic peptides, are able to cross cell membranes and convey bioactive cargoes inside cells. CPPs have been widely used to deliver inside cells peptides, proteins, and oligonucleotides; however, their entry mechanisms...

Limitations of Muscle Ultrasound Shear Wave Elastography for Clinical Routine-Positioning and Muscle Selection.

Sensors (Basel, Switzerland)

Romano A, Staber D, Grimm A, Kronlage C, Marquetand J.
PMID: 34960581
Sensors (Basel). 2021 Dec 20;21(24). doi: 10.3390/s21248490.

Shear wave elastography (SWE) is a clinical ultrasound imaging modality that enables non-invasive estimation of tissue elasticity. However, various methodological factors-such as vendor-specific implementations of SWE, mechanical anisotropy of tissue, varying anatomical position of muscle and changes in elasticity...

Correction to "SHARC - Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings" [J. Chem. Theory Comput.2011, 7, 1253-1258].

Journal of chemical theory and computation

Richter M, Marquetand P, González-Vázquez J, Sola I, González L.
PMID: 26592895
J Chem Theory Comput. 2012 Jan 10;8(1):374. doi: 10.1021/ct2005819. Epub 2011 Dec 13.

No abstract available.

Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses.

Physical review letters

Sándor P, Tagliamonti V, Zhao A, Rozgonyi T, Ruckenbauer M, Marquetand P, Weinacht T.
PMID: 26918985
Phys Rev Lett. 2016 Feb 12;116(6):063002. doi: 10.1103/PhysRevLett.116.063002. Epub 2016 Feb 09.

We study strong-field molecular ionization as a function of pulse duration. Experimental measurements of the photoelectron yield for a number of molecules reveal competition between different ionization continua (cationic states) which depends strongly on pulse duration. Surprisingly, in the...

Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry.

Physical chemistry chemical physics : PCCP

Yu H, Sanchez-Rodriguez JA, Pollum M, Crespo-Hernández CE, Mai S, Marquetand P, González L, Ullrich S.
PMID: 27189184
Phys Chem Chem Phys. 2016 Jul 27;18(30):20168-76. doi: 10.1039/c6cp01790h.

The photodynamic properties of molecules determine their ability to survive in harsh radiation environments. As such, the photostability of heterocyclic aromatic compounds to electromagnetic radiation is expected to have been one of the selection pressures influencing the prebiotic chemistry...

Correction: Evaluating the impact of fast-fMRI on dynamic functional connectivity in an event-based paradigm.

PloS one

Sahib AK, Erb M, Marquetand J, Martin P, Elshahabi A, Klamer S, Vulliemoz S, Scheffler K, Ethofer T, Focke NK.
PMID: 29641591
PLoS One. 2018 Apr 11;13(4):e0195916. doi: 10.1371/journal.pone.0195916. eCollection 2018.

[This corrects the article DOI: 10.1371/journal.pone.0190480.].

Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra.

Scientific reports

Ruckenbauer M, Mai S, Marquetand P, González L.
PMID: 27762396
Sci Rep. 2016 Oct 20;6:35522. doi: 10.1038/srep35522.

Time-resolved photoelectron spectroscopy is commonly employed with the intention to monitor electronic excited-state dynamics occurring in a neutral molecule. With the help of theory, we show that when excited-state processes occur on similar time scales the different relaxation pathways...

wACSF-Weighted atom-centered symmetry functions as descriptors in machine learning potentials.

The Journal of chemical physics

Gastegger M, Schwiedrzik L, Bittermann M, Berzsenyi F, Marquetand P.
PMID: 29960372
J Chem Phys. 2018 Jun 28;148(24):241709. doi: 10.1063/1.5019667.

We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies or potential energies via machine learning. The wACSFs are based on conventional atom-centered symmetry...

OpenMolcas: From Source Code to Insight.

Journal of chemical theory and computation

Fdez Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, Dreuw A, Freitag L, Frutos LM, Gagliardi L, Gendron F, Giussani A, González L, Grell G, Guo M, Hoyer CE, Johansson M, Keller S, Knecht S, Kovačević G, Källman E, Li Manni G, Lundberg M, Ma Y, Mai S, Malhado JP, Malmqvist PÅ, Marquetand P, Mewes SA, Norell J, Olivucci M, Oppel M, Phung QM, Pierloot K, Plasser F, Reiher M, Sand AM, Schapiro I, Sharma P, Stein CJ, Sørensen LK, Truhlar DG, Ugandi M, Ungur L, Valentini A, Vancoillie S, Veryazov V, Weser O, Wesołowski TA, Widmark PO, Wouters S, Zech A, Zobel JP, Lindh R.
PMID: 31509407
J Chem Theory Comput. 2019 Nov 12;15(11):5925-5964. doi: 10.1021/acs.jctc.9b00532. Epub 2019 Oct 01.

In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source...

The Use of Extracorporeal Life Support in a Patient Suffering from Venlafaxine Intoxication. A Case Report.

Journal of critical care medicine (Universitatea de Medicina si Farmacie din Targu-Mures)

Marquetand C, Langer HF, Klein JP, Graf T.
PMID: 32426519
J Crit Care Med (Targu Mures). 2020 May 06;6(2):120-123. doi: 10.2478/jccm-2020-0014. eCollection 2020 Apr.

Very few reports exist on serious cardiac complications associated with intake of serotonin-noradrenaline reuptake inhibitors. This paper describes and discusses the case of a patient who ingested a dose of 17.5 g venlafaxine. She developed a full serotonergic syndrome...

Excited-state dynamics of CH.

The Journal of chemical physics

Liu Y, Rozgonyi T, Marquetand P, Weinacht T.
PMID: 33187419
J Chem Phys. 2020 Nov 14;153(18):184304. doi: 10.1063/5.0026177.

We perform time-resolved ionization spectroscopy measurements of the excited state dynamics of CH

Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics.

The journal of physical chemistry letters

Westermayr J, Gastegger M, Marquetand P.
PMID: 32311258
J Phys Chem Lett. 2020 May 21;11(10):3828-3834. doi: 10.1021/acs.jpclett.0c00527. Epub 2020 May 01.

In recent years, deep learning has become a part of our everyday life and is revolutionizing quantum chemistry as well. In this work, we show how deep learning can be used to advance the research field of photochemistry by...

Showing 1 to 12 of 56 entries