Disulfide-stapled design of α-helical bundles to target the trimer-of-hairpins motif of human respiratory syncytial virus fusion protein
Publication date: Available online 13 July 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Xinrong Zhuang, Xuefeng Shen, Wensi Niu, Lingjun Kong (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 14, 2021 Category: Molecular Biology Source Type: research

Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study
Publication date: Available online 11 July 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Hadi Parsa, Ehsan Shakerzadeh, Ernesto Chigo Anota (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 12, 2021 Category: Molecular Biology Source Type: research

Molecular insight on the formation structure and dynamics of melatonin in an aqueous solution and at the Water–Air interface: A molecular dynamics study
Publication date: Available online 6 July 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Aksornnarong Ritwiset, Jessada Khajonrit, Sriprajak Krongsuk, Santi Maensiri (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 7, 2021 Category: Molecular Biology Source Type: research

Multifunctional inhibitors of SARS-CoV-2 by MM/PBSA, essential dynamics, and molecular dynamic investigations
Publication date: September 2021Source: Journal of Molecular Graphics and Modelling, Volume 107Author(s): K. Amith Kumar, Monica Sharma, Vikram Dalal, Vishakha Singh, Shailly Tomar, Pravindra Kumar (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 6, 2021 Category: Molecular Biology Source Type: research

Computational evidence of new putative allosteric sites in the acetylcholinesterase receptor
Publication date: Available online 2 July 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Behnaz Moghadam, Mitra Ashouri, Hossein Roohi, Mohammad Hosein Karimi-jafari (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 3, 2021 Category: Molecular Biology Source Type: research

Exploring the conformational space of a receptor for drug design: An ERα case study
Publication date: Available online 29 June 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Melanie Schneider, Jean-Luc Pons, Gilles Labesse (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 1, 2021 Category: Molecular Biology Source Type: research

A comparative density functional theory study of oxygen doping versus adsorption on graphene to tune its band gap
Publication date: Available online 30 June 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Akhtar Hussain, A. Basit (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - July 1, 2021 Category: Molecular Biology Source Type: research

Crack pathway analysis in graphene-like BC3 nanosheets: Towards a deeper understanding
Publication date: Available online 29 June 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Ali Dadrasi, Sasan Fooladpanjeh, Kasra Einalipour Eshkalak, Sadegh Sadeghzadeh, Mohammad Reza Saeb (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - June 29, 2021 Category: Molecular Biology Source Type: research

Tuning the Optoelectronic Properties of Superalkali Doped Phosphorene
Publication date: Available online 26 June 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Ayesha Hanif, Rida Kiran, Rasheed Ahmad Khera, Ayesha Ayoub, Khurshid Ayub, Javed Iqbal (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - June 27, 2021 Category: Molecular Biology Source Type: research

A molecular model to study FosA enzyme inhibition
Publication date: Available online 26 June 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Luiz P.C. Josino, Cláudio Nahum Alves, Anderson H. Lima (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - June 27, 2021 Category: Molecular Biology Source Type: research

New insight into the mechanism of carbon dioxide activation on copper-based catalysts: A theoretical study
Publication date: Available online 26 June 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Nguyen Ngoc Ha, Nguyen Thi Thu Ha, Le Minh Cam (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - June 27, 2021 Category: Molecular Biology Source Type: research

Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures
Publication date: Available online 25 June 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Sasan Fooladpanjeh, Farrokh Yousefi, Fatemeh Molaei, Maryam Zarghami Dehaghani, S. Mohammad Sajadi, Otman Abida, Sajjad Habibzadeh, Amin Hamed Mashhadzadeh, Mohammad Reza Saeb (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - June 26, 2021 Category: Molecular Biology Source Type: research

Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration
Publication date: Available online 24 June 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Vahidreza Darugar, Mohammad Vakili, Sayyed Faramarz Tayyari, Fadhil S. Kamounah (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - June 25, 2021 Category: Molecular Biology Source Type: research

Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – a first-principles insight
Publication date: Available online 24 June 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): S. Saravanan, V. Nagarajan, R. Chandiramouli (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - June 25, 2021 Category: Molecular Biology Source Type: research

Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study
Publication date: Available online 25 June 2021Source: Journal of Molecular Graphics and ModellingAuthor(s): Tamseela Bibi, Tabish Jadoon, Shabbir Muhammad, Khurshid Ayub (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - June 25, 2021 Category: Molecular Biology Source Type: research