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.

Machine Learning Transition Temperatures from 2D Structure
Publication date: Available online 29 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Andrew E. Sifain, Betsy M. Rice, Brian C. Barnes, Samuel H. Yalkowsky (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 30, 2021 Category: Molecular Biology Source Type: research

The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFT
Publication date: Available online 29 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Luis A. Zárate Hernández, Rosa L. Camacho-Mendoza, Simplicio González-Montiel, Julián Cruz-Borbolla (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 30, 2021 Category: Molecular Biology Source Type: research

Interaction of small molecules with the SARS-CoV-2 papain-like protease: In silico studies and in vitro validation of protease activity inhibition using an enzymatic inhibition assay
Publication date: Available online 26 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Eleni Pitsillou, Julia Liang, Katherine Ververis, Andrew Hung, Tom C. Karagiannis (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 27, 2021 Category: Molecular Biology Source Type: research

A theoretical design of bipolar host materials for blue phosphorescent OLED
Publication date: Available online 27 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Nguyen Van Trang, Nguyen Minh Tam, Tran Ngoc Dung, Minh Tho Nguyen (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 27, 2021 Category: Molecular Biology Source Type: research

Assessment of O–H···O and O–H···S intramolecular hydrogen bond energies in some substituted pyrimidines using quantum chemistry methods
Publication date: Available online 25 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Pouya Karimi, Mahmood Sanchooli, Motahareh Kiyanee-Ghaleno (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 26, 2021 Category: Molecular Biology Source Type: research

A review of quantum chemical studies of Frustrated Lewis Pairs
Publication date: Available online 25 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Gitanjali Sharma, Paul D. Newman, James A. Platts (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 26, 2021 Category: Molecular Biology Source Type: research

Molecular level insights into the inhibition of gene expression by thiamine pyrophosphate (TPP) analogues for TPP riboswitch: A Well-tempered metadynamics simulations study
Publication date: Available online 24 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Padmaja D. Wakchaure, Bishwajit Ganguly (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 26, 2021 Category: Molecular Biology Source Type: research

Drug Design of new 5-HT6R Antagonists aided by Artificial Neural Networks
Publication date: Available online 18 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Aldineia P. da Silva, Laise P.A. Chiari, Amanda R. Guimaraes, Kathia M. Honorio, Albérico B.F. da Silva (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 19, 2021 Category: Molecular Biology Source Type: research

Torsional buckling analysis of MWCNTs considering quantum effects of fine scaling based on DFT and molecular mechanics method
Publication date: Available online 16 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): M. Mirnezhad, R. Ansari, S.R. Falahatgar, P. Aghdasi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 17, 2021 Category: Molecular Biology Source Type: research

A DFT Mechanistic Study on Oxidative Dehydrogenative Diels–Alder Reaction of Alkylbenzenes
Publication date: Available online 14 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Ahmed Yusif Abdulai, Richard Tia, Evans Adei (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 16, 2021 Category: Molecular Biology Source Type: research

Molecular dynamics study at N2/H2O-rGO interfaces for nitrogen reduction reaction
Publication date: Available online 13 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Jianping Zeng, Han Chen, Chen Zhou, Hongyu Liu, Song Chen (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 14, 2021 Category: Molecular Biology Source Type: research

Heat Flow Random Walks in Biomolecular Systems Using Symbolic Transfer Entropy and Graph Theory
Publication date: Available online 12 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Hiqmet Kamberaj (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 13, 2021 Category: Molecular Biology Source Type: research

Simulation and Experimental Study of Fluorescence Labeled Polyphosphate in Microthrix Parvicella
Publication date: Available online 11 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Xuening Fei, Weigang Li, Cuihong Wang, Xiumei Jiao, Xuyang Zhang (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 13, 2021 Category: Molecular Biology Source Type: research

Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain
Publication date: Available online 12 January 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Sadia Tabassam, Ali H. Reshak, G. Murtaza, S. Muhammad, A. Laref, Masood Yousaf, AM Mustafa Al Bakri, J. Bila (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 13, 2021 Category: Molecular Biology Source Type: research

Single- and co-sensitization of triphenylamine-based and asymmetrical squaraine dyes on the anatase (001) surface for DSSC applications: Periodic DFT calculations
Publication date: May 2021Source: Journal of Molecular Graphics and Modelling, Volume 104Author(s): Ohoud S. Al-Qurashi, Abdesslem Jedidi, Nuha Wazzan (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - January 13, 2021 Category: Molecular Biology Source Type: research