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.

New equiatomic quaternary Heusler compounds without transition metals KCaBX (X = S and Se): Robust half-metallicity and optical properties
Publication date: November 2020Source: Journal of Molecular Graphics and Modelling, Volume 100Author(s): D.M. Hoat, Duc-Quang Hoang, Mosayeb Naseri, R. Ponce-Pérez, NguyenT.T. Binh, J.F. Rivas-Silva, Gregorio H. Cocoletzi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 18, 2020 Category: Molecular Biology Source Type: research

Intermolecular interaction among Remdesivir, RNA and RNA-dependent RNA polymerase of SARS-CoV-2 analyzed by fragment molecular orbital calculation
Publication date: Available online 15 July 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Koichiro Kato, Teruki Honma, Kaori Fukuzawa (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 16, 2020 Category: Molecular Biology Source Type: research

Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes
Publication date: Available online 15 July 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Ricardo Brandolt, Ricardo Paupitz (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 15, 2020 Category: Molecular Biology Source Type: research

Editorial Board
Publication date: September 2020Source: Journal of Molecular Graphics and Modelling, Volume 99Author(s): (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 15, 2020 Category: Molecular Biology Source Type: research

Heterogeneous nucleation of argon vapor on the nanostructure surface with molecular dynamics simulation
Publication date: Available online 12 July 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Qin Wang, Hui Xie, Jian Liu, Chao Liu (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 13, 2020 Category: Molecular Biology Source Type: research

DFT-Based Reactivity and QSPR Studies of Platinum (IV) Anticancer Drugs
Publication date: Available online 12 July 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Pubalee Sarmah (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 13, 2020 Category: Molecular Biology Source Type: research

Strengthening of halogen bond in XCl∙∙∙FH∙∙∙F− through cooperativity with a strong hydrogen bond and proton transfer
Publication date: November 2020Source: Journal of Molecular Graphics and Modelling, Volume 100Author(s): Zongsheng Li, Xiulin An (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 12, 2020 Category: Molecular Biology Source Type: research

Identification of correlated inter-residue interactions in protein complex based on the fragment molecular orbital method
Publication date: Available online 9 July 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Shigenori Tanaka, Chiduru Watanabe, Teruki Honma, Kaori Fukuzawa, Kazue Ohishi, Tadashi Maruyama (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 10, 2020 Category: Molecular Biology Source Type: research

Investigation on adsorption features of nitroglycerin on novel red tricycle arsenene nanosheet – a first-principles study
Publication date: Available online 8 July 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): J. Princy Maria, V. Nagarajan, R. Chandiramouli (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 10, 2020 Category: Molecular Biology Source Type: research

Insights into the mechanism of inhibition of phospholipase A2 by resveratrol: An extensive molecular dynamics simulation and binding free energy calculation
Publication date: Available online 8 July 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Sajedeh Sharifpour, Sara Fakhraee, Reza Behjatmanesh-Ardakani (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 10, 2020 Category: Molecular Biology Source Type: research

Rational design of BODIPY-carbazole analogues in the context of D-π-A approach for facile charge transport: A DFT/TD-DFT study
Publication date: Available online 9 July 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Shahnaz Ahmed, Dhruba Jyoti Kalita (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 10, 2020 Category: Molecular Biology Source Type: research

Aluminium nanoparticle modelling coupled with molecular dynamic simulation method to compare the effect of annealing rates on diethyl ether coating and oxidation behaviours
Publication date: Available online 7 July 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Ruochen Sun, Pingan Liu, Hui Qi, Wenchao Wang, Fangwei Lv, Junpeng Liu (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 8, 2020 Category: Molecular Biology Source Type: research

Exploring the Impact of Central Core Modifications Among Several Push-Pull Configurations to Enhance Nonlinear Optical Response
Publication date: Available online 7 July 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Aqsa Saeed, Shabbir Muhammad, Shafiq‐ur Rehman, Shamsa Bibi, Abdullah G. Al-Sehemi, Muhammad Khalid (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 8, 2020 Category: Molecular Biology Source Type: research

Modelling of short synthetic antifreeze peptides: insights into ice-pinning mechanism
Publication date: Available online 7 July 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Enrico Gandini, Maurizio Sironi, Stefano Pieraccini (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 8, 2020 Category: Molecular Biology Source Type: research

Identification of inhibitor binding hotspots in Acinetobacter baumannii β-ketoacyl acyl carrier protein synthase III using molecular dynamics simulation
Publication date: Available online 8 July 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Yuna Ha, Mihee Jang, Sehan Lee, Jee-Young Lee, Woo Cheol Lee, Seri Bae, Jihee Kang, Minwoo Han, Yangmee Kim (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 8, 2020 Category: Molecular Biology Source Type: research