Journal of Molecular Graphics and Modelling This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.

Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; A DFT study
Publication date: Available online 25 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Atazaz Ahsin, Akhtar Ali, Khurshid Ayub (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 27, 2020 Category: Molecular Biology Source Type: research

Divulging the Various Chemical Reactivity of Trifluoromethyl-4-vinyl-benzene as well as Methyl-4-vinyl-benzene in [3+2] Cycloaddition Reactions
Publication date: Available online 24 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Mohammed El Idrissi, Asli Eşme, Yassine Hakmaoui, Mar Ríos-Gutiérrez, AnasOuled Aitouna, Mohammed Salah, Abdellah Zeroual, Luis R. Domingo (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 25, 2020 Category: Molecular Biology Source Type: research

MEDT Study of the 1,3-DC Reaction of Diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with Protease (Mpro) of nCoV-2
Publication date: Available online 24 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): M. Salah, M.E. Belghiti, A.O. Aitouna, A. Zeroual, S. Jorio, H. El Alaoui Abdellaoui, H. El Hadki, K. Marakchi, N. Komiha (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 25, 2020 Category: Molecular Biology Source Type: research

The DFT study on neutral molecules with planar tetracoordinate oxygen surrounded by four carbon-based groups
Publication date: Available online 24 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Haiyan Wang, Feng-Ling Liu (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 25, 2020 Category: Molecular Biology Source Type: research

Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach
Publication date: Available online 24 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Bello Martiniano (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 24, 2020 Category: Molecular Biology Source Type: research

Viscosity prediction of Pongamia pinnata (Karanja) oil by molecular dynamics simulation using GAFF and OPLS force field
Publication date: Available online 24 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): E. Sneha, Amjesh Revikumar, Jaykumar Y. singh, Ananthan D. Thampi, S. Rani (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 24, 2020 Category: Molecular Biology Source Type: research

An in-silico evaluation of COVID-19 main protease with clinically approved drugs
Publication date: Available online 21 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Wafa Tachoua, Kabrine Mohamed, Mamona Mushtaq, Zaheer Ulhaq (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 21, 2020 Category: Molecular Biology Source Type: research

Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation
Publication date: Available online 17 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Chenpu Liu, Wenyu Ning, Lik-ho Tam, Zechuan Yu (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 18, 2020 Category: Molecular Biology Source Type: research

Electron Scattering Processes in Steroid Molecules via NEGF-DFT: The Opening of Conduction Channels by Central Oxygen
Publication date: Available online 15 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Denner F.S. Ferreira, Werbeston D. Oliveira, Ezequiel Belo, Rodrigo Gester, Marcelo.R.S. Siqueira, Antônio.M.J.C. Neto, Jordan Del Nero (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 16, 2020 Category: Molecular Biology Source Type: research

Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors
Publication date: Available online 16 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Shivananda Kandagalla, Sharath Belenahalli Shekarappa, Hrvoje Rimac, Maria A. Grishina, Vladimir A. Potemkin, Manjunatha Hanumanthappa (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 16, 2020 Category: Molecular Biology Source Type: research

Structural, Electronic and Optical Properties of Metalloid element (B, Si, Ge, As, Sb, and Te) doped g-ZnO monolayer : A DFT Study
Publication date: Available online 15 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Sandhya Y. Wakhare, Mrinalini D. Deshpande (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 16, 2020 Category: Molecular Biology Source Type: research

Investigate the importance of mechanical properties of SWCNT on Doxorubicin anti-cancer drug adsorption for medical application: a molecular dynamic study
Publication date: Available online 10 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Sina Karimzadeh, Babak Safaei, Tien-Chien Jen (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 11, 2020 Category: Molecular Biology Source Type: research

The effect of functionalization on solubility and plasmonic features of gold nanoparticles
Publication date: Available online 11 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Mandana Tarakame Samani, Seyed Majid Hashemianzadeh (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 11, 2020 Category: Molecular Biology Source Type: research

Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2–P3 α-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach
Publication date: December 2020Source: Journal of Molecular Graphics and Modelling, Volume 101Author(s): Ikechukwu Achilonu, Emmanuel Amarachi Iwuchukwu, Okechinyere Juliet Achilonu, Manuel Antonio Fernandes, Yasien Sayed (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 11, 2020 Category: Molecular Biology Source Type: research

Computational Investigation of N2O Adsorption and Dissociation on the Silicon-embedded Graphene Catalyst: A Density Functional Theory Perspective
Publication date: Available online 9 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Mohammadtaghi Vakili, Reza Gholizadeh, Aliakbar Ghadi, E. Salmasi, Mutasem Sinnokrot (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 10, 2020 Category: Molecular Biology Source Type: research