Isaev, Alexander N
Published in
Journal of Chemical Sciences
Using the MP2/aug-cc-pVTZ method, quantum chemical calculations of binary complexes with intermolecular C(sp3)...Hal−M (Hal = F, Cl, Br; M = Li, Na, Cu, Mg) bonds formed by the methide anion and its derivatives with metal halides were carried out. The calculations showed that the binding energy in the carbanion complex is higher, the greater the di...
Tho, Nguyen Huu Bui, Thanh Q. Si, Nguyen Thanh Nhat, Pham Vu Nhung, Nguyen Thi Ai
Published in
Journal of Molecular Modeling
Gold and gold-based clusters are still receiving special attention owing to their diverse applicability. Density functional theory (DFT) calculations were employed to investigate the structures, the lone-pair affinity of some small Aun clusters (n = 16, 17, and the effects of chromium dopant on their properties. Regarding Au16, the boat-like Cs con...
Drummer, Matthew C Singh, Varun Gupta, Nikita Gesiorski, Jonathan L Weerasooriya, Ravindra B Glusac, Ksenija D
Published in
Photosynthesis research
Graphene quantum dots (GQDs) and nanoribbons (GNRs) are classes of nanographene molecules that exhibit highly tunable photophysical properties. There have been great strides in recent years to advance our understanding of nanographene photophysics and develop their use in light-harvesting systems, such as artificial photosynthesis. Here, we review ...
Hammami, I Farjot, Géraldine Naveau, Mikaël Rousseaud, Audrey Prangé, Thierry Katz, Ira Colloc’h, Nathalie
Argon belongs to the group of chemically inert noble gases, which display a remarkable spectrum of clinically useful biological properties. In an attempt to better understand noble gases, notably argon's mechanism of action, we mined a massive noble gas modelling database which lists all possible noble gas binding sites in the proteins from the Pro...
FOKT, Miroslav Adjanor, Gilles Jourdan, Thomas
In nuclear fission reactors, the amount of helium produced in materials by transmutation reactions at the end of the lifetime may reach several thousands of atomic parts per million (appm). Such high levels of helium production can impact the evolution of microstructures, particularly by forming helium bubbles. To better understand the role of heli...
Zang, Wenzhe Liu, Zhe Kulkarni, Girish S Zhu, Hongbo Wu, You Lee, Kyunghoon Li, Maxwell Wei-Hao Fan, Xudong Zhong, Zhaohui
Published in
Nano letters
Nearly all existing direct current (DC) chemical vapor sensing methodologies are based on charge transfer between sensor and adsorbed molecules. However, the high binding energy at the charge-trapped sites, which is critical for high sensitivity, significantly slows sensors' responses and makes the detection of nonpolar molecules difficult. Herein,...
Goher, Shaimaa S. Ali, Fedaa Amin, Muhamed
Published in
Medicine in Drug Discovery
Mutations in the receptor binding domain (RBD) in SARS-CoV-2 are shown to enhance its replication, transmissibility, and binding to host cells. Recently, a new strain is reported in India that includes a mutation (T478K, and L452R) in the RBD, that is possibly increasing the infection rate. Here, using Molecular Mechanics (MM) and Monte Carlo (MC) ...
Gudkovskikh, Sergey V. Kirov, Mikhail V.
Published in
Journal of Molecular Modeling
The ability to form numerous crystalline modifications of ice and gas hydrate frameworks is a characteristic feature of water. In fact, this structural variety is much wider due to the proton disorder. Configurations with different arrangements of hydrogen atoms (protons) in hydrogen bonds are not equivalent in their properties. Polyhedral water cl...
Fakkahi, A. Sali, A. Jaouane, M. Arraoui, R.
Published in
Applied Physics A
Within the effective mass and the parabolic band approximations, the binding energy of an on-center shallow donor impurity in a GaAs/Ga1-xAlxAs\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-6...
Gasparyan, Sahak P Martirosyan, Ashot H Alexanyan, Marina V Harutyunyan, Gohar K Chilingaryan, Garri V Coats, Steve Schinazi, Raymond F
Published in
Molecular diversity
A series of thirty-one new compounds were synthesized and evaluated for their anti-HIV-1 and cytotoxicity activity. Of these, twelve were found to be inhibitors of HIV replications in primary human lymphocytes with median effective concentration (EC50) values
