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.

Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms
Publication date: Available online 23 February 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Daniel M. Shadrack, Geradius Deogratias, Lucy W. Kiruri, Hulda S. Swai, John-Mary Vianney, Stephen S. Nyandoro (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 25, 2021 Category: Molecular Biology Source Type: research

Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing Molecular Docking and Molecular Dynamics (MD) Simulations
Publication date: Available online 22 February 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Chirag N. Patel, Dweipayan Goswami, Dharmesh G. Jaiswal, Robin M. Parmar, Hitesh A. Solanki, Himanshu A. Pandya (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 23, 2021 Category: Molecular Biology Source Type: research

Bond Order Effects on the Optoelectronic Properties of Oxygen/Sulfur Functionalized Adamantanes
Publication date: Available online 22 February 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): A.M.S. Santos, E. Moreira, A. Meiyazhagan, D.L. Azevedo (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 23, 2021 Category: Molecular Biology Source Type: research

Proposal of novel potent inhibitors against androgen receptor based on ab initio molecular orbital calculations
Publication date: Available online 18 February 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Shunya Nakamura, Ryosuke Saito, Shohei Yamamoto, Ittetsu Kobayashi, Ryosuke Takeda, Rie Suzuki, Kentaro Kawai, Midori Takimoto-Kamimura, Noriyuki Kurita (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 19, 2021 Category: Molecular Biology Source Type: research

Structure-based mimicking of hydroxylated biphenyl congeners (OHPCBs) for human transthyretin, an important enzyme of thyroid hormone system
Publication date: Available online 19 February 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Reena Kumari, Poonam Dhankhar, Vikram Dalal (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 19, 2021 Category: Molecular Biology Source Type: research

Acute phase α1-acid glycoprotein as a siderophore-capturing component of the human plasma: a molecular modeling study
Publication date: Available online 15 February 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Sergey A. Samsonov, Ferenc Zsila, Martyna Maszota-Zieleniak (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 16, 2021 Category: Molecular Biology Source Type: research

Investigation of Cyc1 protein structure stability after H53I mutation using computational approaches
Publication date: Available online 9 February 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Mahnaz Shojapour, Faezeh Fatemi, Somayeh Farahmand, Marzieh Dehghan Shasaltaneh (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 10, 2021 Category: Molecular Biology Source Type: research

OctSurf: Efficient Hierarchical Voxel-based Molecular Surface Representation for Protein-Ligand Affinity Prediction
Publication date: Available online 9 February 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Qinqing Liu, Peng-Shuai Wang, Chunjiang Zhu, Blake Blumenfeld Gaines, Tan Zhu, Jinbo Bi, Minghu Song (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 9, 2021 Category: Molecular Biology Source Type: research

A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters
Publication date: Available online 5 February 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Mahmood Reza Dehghan, Sara Ahmadi, Zahrabatoul Mosapour Kotena, Mehrdad Niakousari (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 6, 2021 Category: Molecular Biology Source Type: research

Detonation properties and impact sensitivities of trinitromethane derivatives of three-membered heterocyclic ring compounds
Publication date: Available online 4 February 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Rahana Ameen, Fasila P. M, Anakuthil Anoop, Biju A. R (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 6, 2021 Category: Molecular Biology Source Type: research

Editorial Board
Publication date: March 2021Source: Journal of Molecular Graphics and Modelling, Volume 103Author(s): (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 6, 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: May 2021Source: Journal of Molecular Graphics and Modelling, Volume 104Author(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 - February 6, 2021 Category: Molecular Biology Source Type: research

Temperature-dependent oxidation of BSCAPE molecule in methanol medium
Publication date: Available online 3 February 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Olivier Holtomo, Mama Nsangou, Ousmanou Motapon (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 4, 2021 Category: Molecular Biology Source Type: research

Epitope mimicry analysis of SARS-COV-2 surface proteins and human lung proteins
Publication date: Available online 4 February 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Sara Morsy, Ahmed Morsy (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 4, 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: May 2021Source: Journal of Molecular Graphics and Modelling, Volume 104Author(s): Pouya Karimi, Mahmood Sanchooli, Motahareh Kiyanee-Ghaleno (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - February 3, 2021 Category: Molecular Biology Source Type: research