Electronic and optical properties of Te-doped GaN monolayer before and after adsorption of dimethylmercury - DFT+U/TDDFT & DFT-D2 methods
Publication date: Available online 8 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Yadollah Safaei Ardakani, Mahmood Moradi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 9, 2021 Category: Molecular Biology Source Type: research

Research of weak interaction between water and different monolayer graphene systems
Publication date: Available online 5 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Shixun Sun, Jiaming Song, Naiyu Cui, Mi-Za Kwon, HongXin Cai, Eui-Seok Lee, Heng Bo Jiang (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 6, 2021 Category: Molecular Biology Source Type: research

Single- and c0-sensitization of triphenylamine-based and asymmetrical squaraine dyes on the anatase (001) surface for DSSC applications: periodic DFT calculations
Publication date: Available online 5 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Ohoud S. Al-Qurashi, Abdesslem Jedidi, Nuha Wazzan (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 6, 2021 Category: Molecular Biology Source Type: research

A potential solution to avoid overdose of mixed drugs in the event of Covid-19: nanomedicine at the heart of the Covid-19 pandemic
Publication date: Available online 4 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Eric Duverger, Guillaume Herlem, Fabien Picaud (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 5, 2021 Category: Molecular Biology Source Type: research

Improving the Speed of Volumetric Density Map Generation via Cubic Spline Interpolation
Publication date: Available online 4 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Daniel R. Roe, Bernard R. Brooks (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 5, 2021 Category: Molecular Biology Source Type: research

The Effect of Ligand Affinity to the Contact Dynamics of the Ligand Binding Domain of Thyroid Hormone Receptor - Retinoid X Receptor
Publication date: Available online 3 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): James Peter L. Lim, Mac Kevin E. Braza, Ricky B. Nellas (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 3, 2021 Category: Molecular Biology Source Type: research

Methyl transfer reactions catalyzed by cobalamin-dependent enzymes: Insight from molecular docking
Publication date: Available online 31 December 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Szymon Malinowski, Arghya Pratim Ghosh, Sarah Edwards, Justyna Jaroszynska-Wolinska, Pawel M. Kozlowski (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 2, 2021 Category: Molecular Biology Source Type: research

DFT/B3LYP AND BP86 EXAMINATION OF MONONUCLEAR HALF-SANDWICH nd7 METALLO DRUG COMPLEXES BASED ON N∩O DENDRITIC SCAFFOLDS.
Publication date: Available online 1 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Simon Claude NDIKA NGOMB, TAMAFO FOUEGUE Aymard Didier, A.T.E.B.A.A.M.A.N.A. Baruch, Z.O.B.O.M.F.O.M.O. Joseph, M.B.A.Z.E.M.E.V.A.’A. Luc, B.I.K.E.L.E.M.A.M.A. Désiré (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 2, 2021 Category: Molecular Biology Source Type: research

High regioselectivity in the amination reaction of isoquinolinequinone derivatives using conceptual DFT and NCI analysis
Publication date: Available online 31 December 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): S. Kenouche, A. Belkadi, R. Djebaili, N. Melkemi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - December 31, 2020 Category: Molecular Biology Source Type: research

Understanding the mechanism of HIV-1 protease inhibition by monoclonal antibodies
Publication date: Available online 23 December 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Suchetana Gupta, Sangeetha Balasubramanian, Sanjib Senapati (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - December 23, 2020 Category: Molecular Biology Source Type: research

Computer-Aided Design of Glucoside Brain-Targeted Molecules Based on 4PYP
Publication date: Available online 21 December 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Ya Tian, Shuo Shen, Liwei Gu, Jianxin Zhou, Yujie Li, Xiaojun Zheng (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - December 23, 2020 Category: Molecular Biology Source Type: research

ab initio study of oxygen vacancy effects on structural, electronic and thermoelectric behavior of AZr1-xMxO3 (A = Ba, Ca, Sr; M= Al, Cu, x = 0.25) for application of memory devices
Publication date: Available online 21 December 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Ejaz Ahmad Khera, Hafeez Ullah, Muhammad Imran, Niaz Ahmad Niaz, Fayyaz Hussain, R.M.Arif Khalil, Umbreen Resheed, Anwar Manzoor Rana, Muhammad Iqbal Hussain, Chandreswar Mahata, Sungjun Kim (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - December 23, 2020 Category: Molecular Biology Source Type: research

DFT Study of cyclic glycine-alanine dipeptide binding to gold nanoclusters
Publication date: Available online 18 December 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Mohamed Taha, H.R. Abd El-Mageed, Ming-Jer Lee (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - December 19, 2020 Category: Molecular Biology Source Type: research

Cubane and cubanoid: structural, optoelectronic and thermodynamic properties from DFT and TD-DFT method
Publication date: Available online 18 December 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): L.S. Barbosa, E. Moreira, A.R. Lopes, A.L.A. Fonseca, D.L. Azevedo (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - December 19, 2020 Category: Molecular Biology Source Type: research

Adsorption studies of nucleobases on ε-arsenene nanosheet based on first-principles research
Publication date: Available online 17 December 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): V. Nagarajan, S. Sarvaka, R. Chandiramouli (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - December 17, 2020 Category: Molecular Biology Source Type: research