Results 51 to 60 of about 589,238 (298)

Free energy calculations of elemental sulphur crystals via molecular dynamics simulations

, 2003
Free energy calculations of two crystalline phases of the molecular compound S8 were performed via molecular dynamics simulations of these crystals. The elemental sulphur S8 molecule model used in our MD calculations consists of a semi-flexible closed ...
C. Pastorino, Eckert B., Z. Gamba
core   +1 more source

Cell wall target fragment discovery using a low‐cost, minimal fragment library

FEBS Letters, EarlyView.
LoCoFrag100 is a fragment library made up of 100 different compounds. Similarity between the fragments is minimized and 10 different fragments are mixed into a single cocktail, which is soaked to protein crystals. These crystals are analysed by X‐ray crystallography, revealing the binding modes of the bound fragment ligands.
Kaizhou Yan, Mathew Stanley, Olawale Raimi, Andrew T. Ferenbach, Helge C Dorfmueller, Daan M. F. van Aalten   +5 more
wiley   +1 more source

Van der Waals Density Functional Theory vdW-DFq for Semihard Materials

Crystals, 2019
There are a large number of materials with mild stiffness, which are not as soft as tissues and not as strong as metals. These semihard materials include energetic materials, molecular crystals, layered materials, and van der Waals crystals.
Qing Peng, Guangyu Wang, Gui-Rong Liu, Suvranu De   +3 more
doaj   +1 more source

Frustration and Melting of Colloidal Molecular Crystals

, 2002
Using numerical simulations we show that a variety of novel colloidal crystalline states and multi-step melting phenomena occur on square and triangular two-dimensional periodic substrates.
Baert M, Bechinger C, Berlinsky A J, C J Olson Reichhardt, C Reichhardt, Coppersmith S N, Diehl R D, Dufresne E R, Ecke R E, Lin K-H, Pertsinidis A, Roth M, Schick M, Schweigert I V, Wang S C   +14 more
core   +2 more sources

Self‐Healing Molecular Crystals

Angewandte Chemie, 2016
AbstractOne of the most inevitable limitations of any material that is exposed to mechanical impact is that they are inexorably prone to mechanical damage, such as cracking, denting, gouging, or wearing. To confront this challenge, the field of polymers has developed materials that are capable of autonomous self‐healing and recover their macroscopic ...
Patrick Commins, Hideyuki Hara, Panče Naumov   +2 more
openaire   +2 more sources

Structural biology of ferritin nanocages

FEBS Letters, EarlyView.
Ferritin is a conserved iron‐storage protein that sequesters iron as a ferric mineral core within a nanocage, protecting cells from oxidative damage and maintaining iron homeostasis. This review discusses ferritin biology, structure, and function, and highlights recent cryo‐EM studies revealing mechanisms of ferritinophagy, cellular iron uptake, and ...
Eloise Mastrangelo, Flavio Di Pisa
wiley   +1 more source

Evaluating the Role of Intermolecular Interactions in pi-conjugated Materials: What can we learn from DFT calculations and Raman Spectroscopy [PDF]

, 2019
For practical applications in sensors, dynamic covalent chemistry and molecular (photochromic) switches, soft conjugated materials can be envisaged as promising functional materials.1 To advance in this research field, deciphering the mechanisms involved
Ruíz-Delgado, María del Carmen
core  

The Oseen-Frank limit of Onsager's molecular theory for liquid crystals

, 2016
We study the relationship between Onsager's molecular theory and the Oseen-Frank theory for nematic liquid crystals. Under the molecular setting, we consider the free energy that includes the effects of nonlocal molecular interactions.
Liu, Yuning, Wang, Wei
core   +1 more source

β‐TrCP overexpression enhances cisplatin sensitivity by depleting BRCA1

Molecular Oncology, EarlyView.
Low levels of β‐TrCP (Panel A) allow the accumulation of BRCA1 and CtIP, which facilitate the repair of cisplatin‐induced DNA damage via homologous recombination (HR) and promote tumor cell survival. In contrast, high β‐TrCP expression (Panel B) leads to BRCA1 and CtIP degradation, impairing HR repair, resulting in persistent DNA damage and apoptosis ...
Rocío Jiménez‐Guerrero, Alejandro Belmonte‐Fernández, Mónica González‐Moreno, Laura Rodríguez‐Cordero, Begoña Pérez‐Valderrama, Joaquín Herrero‐Ruíz, Francisco Romero, Carmen Sáez, Miguel Á. Japón   +8 more
wiley   +1 more source

Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene

IUCrJ
A recently discovered β polymorph of 1,3-diacetylpyrene has turned out to be a prominent negative thermal expansion material, with a linear thermal expansion coefficient of −199 (6) MK−1 at room temperature.
A. Zwolenik, A. Makal
doaj   +1 more source