Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water

Autor: Evgeny Moerman, David J. Wales, David Furman

Publikováno v: Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (3), pp.1204-1214. ⟨10.1021/acs.jcim.0c01292⟩

Iron–sulfur clusters serve unique roles in biochemistry, geochemistry, and renewable energy technologies. However, a full theoretical understanding of their structures and properties is still lacking. To facilitate large-scale reactive molecular dy

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69c2b5d1d2ce6e02f2bb2af4b4ea2246

Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions

Autor: Evgeny Moerman, Felix Hummel, Andreas Grüneis, Andreas Irmler, Matthias Scheffler

Publikováno v: Journal of Open-Source Software
The Journal of Open Source Software

Coupled cluster (CC) theory is often considered the gold standard of quantum-chemistry. For solids, however, the available software is scarce. We present CC-aims, which can interface ab initio codes with localized atomic orbitals and the CC for solid

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6038f42ee916fd53c6308abce39cdfd
https://doi.org/10.21105/joss.04040

Macrophage Depletion by Clodronate-Containing Liposomes Reduces Neointimal Formation After Balloon Injury in Rats and Rabbits

Autor: Reuven Reich, Evgeny Moerman, Jukka Mönkkönen, Jianchuan Gao, Irith Gati, Haim D. Danenberg, Ilia Fishbein, Gershon Golomb

Publikováno v: Circulation. 106:599-605

Background — Inflammation is critical to vascular repair after mechanical injury. Excessive inflammation enhances neointimal formation and restenosis. We examined whether transient systemic inactivation of macrophages at the time of vascular interv

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a3e954f4ac4a3d642299efc885cd02d
https://doi.org/10.1161/01.cir.0000023532.98469.48

Systemic depletion of macrophages by liposomal bisphosphonates reduces neointimal formation following balloon-injury in the rat carotid artery

Autor: Jukka Mönkkönen, Reuven Reichi, Evgeny Moerman, Irith Gathi, Ilia Fishbein, Gershon Golomb, Johannes Waltenberger, Hila Epstein, Haim D. Danenberg, Jianchuan Gao

Publikováno v: Journal of cardiovascular pharmacology. 42(5)

OBJECTIVES Macrophage depletion by liposomal clodronate inhibits neointimal formation after balloon-injury. The present study examined bisphosphonates (BPs) potency-effect relationship and the role of systemic versus local monocytes in vascular repai

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7861eff03b101732675cdfd18cd65675
https://pubmed.ncbi.nlm.nih.gov/14576517