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.

Molecular Dynamics Simulation for Membrane Separation and Porous Materials: A Current State of Art Review
Publication date: Available online 5 June 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Arash Mollahosseini, Amira Abdelrasoul (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - June 6, 2021 Category: Molecular Biology Source Type: research

Examining the Interactions Scorpion Venom Peptides (HP1x090, Meucin-13, and Meucin-18) with the Receptor Binding Domain of the Coronavirus Spike Protein to design a Mutated Therapeutic Peptide
Publication date: Available online 3 June 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Karim Mahnam, Maryam Lotfi, Farzaneh Ahmadi Shapoorabadi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - June 4, 2021 Category: Molecular Biology Source Type: research

Finite-temperature effect in the O-acylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B
Publication date: Available online 31 May 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Daniel I.Barrera Valderrama, Martha C. Daza, Markus Doerr (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - June 1, 2021 Category: Molecular Biology Source Type: research

Luminescent excited-state intramolecular proton-transfer dyes based on 4-functionalized 6,6′-dimethyl-3,3′-dihydroxy-2,2′-bipyridine (BP(OH)2-Rs); DFT simulation study
Publication date: September 2021Source: Journal of Molecular Graphics and Modelling, Volume 107Author(s): Mohsen Oftadeh, Zahra Barfarakh, Fatemeh Ravari (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - June 1, 2021 Category: Molecular Biology Source Type: research

A Theoretical Study of Supramolecular Aggregation of Polydopamine Tetramer Subunits in Aqueous Solution
Publication date: Available online 29 May 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Janchai Yana, Natthiti Chiangraeng, Piyarat Nimmanpipug, Vannajan Sanghiran Lee (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - May 31, 2021 Category: Molecular Biology Source Type: research

Multiple Machine Learning Models Combined with Virtual Screening and Molecular Docking to Identify Selective Human ALDH1A1 inhibitors
Publication date: Available online 28 May 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Gera Narendra, Baddipadige Raju, Himanshu Verma, Bharti Sapra, Om Silakari (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - May 29, 2021 Category: Molecular Biology Source Type: research

Mechanism of Reactivation of the Peroxidase Catalytic Activity of Human Cyclooxygenases by Reducing Cosubstrate Quercetin
Publication date: Available online 28 May 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Chengxi Yang, Peng Li, Pan Wang, Bao Ting Zhu (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - May 29, 2021 Category: Molecular Biology Source Type: research

Alemtuzumab scFv fragments and CD52 interaction study through molecular dynamics simulation and binding free energy
Publication date: Available online 28 May 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Natália Fernandes Frota, Alison de Sousa Rebouças, Carlos Alessandro Fuzo, Marcos Roberto Lourenzoni (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - May 29, 2021 Category: Molecular Biology Source Type: research

Luminescent Excited-State Intramolecular Proton-Transfer Dyes Based on 4-Functionalized 6,6´-dimethyl-3,3´-dihydroxy-2,2´-bipyridine (BP(OH)2-Rs); DFT Simulation Study
Publication date: Available online 25 May 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Mohsen Oftadeh, Zahra Barfarakh, Fatemeh Ravari (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - May 26, 2021 Category: Molecular Biology Source Type: research

Structural Insight into Locked Nucleic Acid based Novel Antisense Modifications: A DFT calculations at monomer and MD simulations at oligomer level
Publication date: Available online 26 May 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Mallikarjunachari V.N. Uppuladinne, Dikshita Dowerah, Uddhavesh B. Sonavane, Suvendra Kumar Ray, Ramesh C. Deka, Rajendra R. Joshi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - May 26, 2021 Category: Molecular Biology Source Type: research

Applying frequency chaos game representation with perceptual image hashing to gene sequence phylogenetic analyses
Publication date: Available online 23 May 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Haiming Ni, Hongbo Mu, Dawei Qi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - May 24, 2021 Category: Molecular Biology Source Type: research

Computational Analysis of Non-competitive Antagonist Arylguanidine-α7 nAChR Complexes
Publication date: Available online 22 May 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Osama I. Alwassil, Galya R. Abdrakhmanova, Małgorzata Dukat (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - May 24, 2021 Category: Molecular Biology Source Type: research

Triazole Based Isatin Derivatives as Potential Inhibitor of Key Cancer promoting Kinases- Insight from Electronic Structure, Docking and Molecular Dynamics Simulations
Publication date: Available online 21 May 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Suvankar Ghosh, T. Atchuta Ramarao, Pralok K. Samanta, Anjali Jha, Priyadarshi Satpati, Anik Sen (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - May 21, 2021 Category: Molecular Biology Source Type: research

Discovery of novel isoform-selective histone deacetylases 5 and 9 inhibitors through combined ligand-based pharmacophore modeling, molecular mocking, and molecular dynamics simulations for cancer treatment
Publication date: Available online 20 May 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Ammar D. Elmezayen, Anas Al-Obaidi, Kemal Yelekçi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - May 21, 2021 Category: Molecular Biology Source Type: research

Corrigendum to “Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling” [J. Mol. Graph. Model. 105 (2021) 107900-107908/JMGM-D-20-00515R1]
Publication date: July 2021Source: Journal of Molecular Graphics and Modelling, Volume 106Author(s): Gideon F. Tolufashe, Monsurat M. Lawal, Krishna K. Govender, Francis O. Shode, Thishana Singh (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - May 21, 2021 Category: Molecular Biology Source Type: research