JournalTOCs

Journal of Molecular Graphics and Modelling
Journal Prestige (SJR): 0.51

Citation Impact (citeScore): 2
Number of Followers: 1

Hybrid journal (It can contain Open Access articles)
ISSN (Print) 1093-3263 - ISSN (Online) 1873-4243
Published by Elsevier

[2906 journals]

Enhancing the performance of BN nanosheets as promising anode material for
Li-ion batteries with carbon-doping
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  Abstract: Publication date: Available online 12 May 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Neha Tyagi, Neeraj K. Jaiswal
Metals doped carbon nanotubes and carbon nanocages (Co2-CNT(8, 0) and
Sc2-C78) as catalysts of ORR in fuel cells
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  Abstract: Publication date: Available online 9 May 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Zhongyang Liu, Cunhong Li, Razieh Razavi
Constructing conformational library for amyloid-β 42 dimers as the
smallest toxic oligomers using two CHARMM force fields
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  Abstract: Publication date: Available online 6 May 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Maryam Haji Dehabadi, Rohoullah Firouzi
Efficient separation of He/CH4 mixture by functionalized graphenylene
membranes: A theoretical study
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  Abstract: Publication date: Available online 6 May 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Siamak Pakdel, Hamid Erfan-Niya, Jafar Azamat
Revisiting the birth of NaCl crystals using molecular dynamics simulation
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  Abstract: Publication date: Available online 6 May 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): C.R. Soares, Y.M.H. Gonçalves, B.A.C. Horta, A.G. Barreto, F.W. Tavares
Identifying highly effective coumarin-based novel cholinesterase
inhibitors by in silico and in vitro studies
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  Abstract: Publication date: Available online 4 May 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Ferah Comert Onder, Kader Sahin, Murat Senturk, Serdar Durdagi, Mehmet Ay
Molecular insights into the heterogeneous crystal growth of
tetrahydrofuran hydrate: Kinetic and interfacial properties
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  Abstract: Publication date: Available online 3 May 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Farzane Ebrahimian, Kiana Peyvandi, Farshad Varaminian
Symmetric vs. asymmetric: Which one is the better molecular configuration
for achieving robust NLO response'
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  Abstract: Publication date: Available online 2 May 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Shabbir Muhammad
CNT biodevices for early liver cancer diagnosis based on biomarkers
detection- a promising platform
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  Abstract: Publication date: Available online 30 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Aref Aasi, Erfan Aasi, Sadegh Mehdi Aghaei, Balaji Panchapakesan
Remarkable non-linear optical properties of gold cluster doped graphyne
(GY): A DFT study
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  Abstract: Publication date: Available online 28 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Alvina Rasool, Saba Zahid, Nada Alfryyan, Ali Raza Ayub, Khurshid Ayub, Mohammed Salim Akhter, Javed Iqbal, M.S. Al-Buriahi, El Sayed Yousef
Investigation of the structural and dynamical properties of human
uncoupling protein 2 through molecular dynamics simulations
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  Abstract: Publication date: Available online 28 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Zobia Naz, Syed Tarique Moin
Virtual and biochemical screening to identify the inhibitors of binding
between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2
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  Abstract: Publication date: Available online 27 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Chanyoub Park, Changsun Eun
A mutation increases the specificity to plant compounds in an insect
chemosensory protein
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  Abstract: Publication date: Available online 26 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Angélica González-González, Osvaldo Yañez, Gabriel I. Ballesteros, Rubén Palma-Millanao, Christian C. Figueroa, Hermann M. Niemeyer, Claudio C. Ramírez
How Eppstein-Barr virus envelope glycoprotein gp350 tricks the CR2' A
molecular dynamics study
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  Abstract: Publication date: Available online 26 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Elif Naz Bingöl, Ilgaz Taştekil, Cansu Yay, Nursena Keskin, Pemra Ozbek
Inhibitory mechanism of Ambroxol and Bromhexine Hydrochlorides as potent
blockers of molecular interaction between SARS-CoV-2 spike protein and
human angiotensin-converting Enzyme-2
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  Abstract: Publication date: Available online 21 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Idowu A. Kehinde, Anu Egbejimi, Manvir Kaur, Collins Onyenaka, Tolulope Adebusuyi, Omonike A. Olaleye
Water molecule-mediated selective inhibition of bacterial zinc
metalloproteinases by non-hydroxamate compounds: Ab initio molecular
simulations
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  Abstract: Publication date: July 2022Source: Journal of Molecular Graphics and Modelling, Volume 114Author(s): Ryosuke Saito, Kyohei Imai, Daichi Takimoto, Takuya Ezawa, Satoshi Sugiyama, Midori Takimoto-Kamimura, Noriyuki Kurita
Random walks in a free energy landscape combining augmented molecular
dynamics simulations with a dynamic graph neural network model
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  Abstract: Publication date: Available online 19 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Hiqmet Kamberaj
The SARS-CoV-2 helicase as a target for antiviral therapy: Identification
of potential small molecule inhibitors by in silico modelling
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  Abstract: Publication date: Available online 18 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Eleni Pitsillou, Julia Liang, Andrew Hung, Tom C. Karagiannis
Refined models of coordination between Al3+/Mg2+ and enzyme in molecular
dynamics simulation in terms of ABEEM polarizable force field
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  Abstract: Publication date: Available online 18 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Li-Nan Lu, Cui Liu, Zhong-Zhi Yang, Dong-Xia Zhao
Combined in silico approach and whole genome sequencing: Acinetobacter
baumannii ST218 isolate harboring ADC-73 β-lactamase which has a similar
C-loop with ADC-56 and ADC-68 β-lactamase
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  Abstract: Publication date: Available online 17 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Melike Gülbüz, Ayşegül Saral Sariyer
Theoretical investigation on the mechanism and kinetics of the
OH•‒initiated atmospheric degradation of p-chloroaniline via
OH•‒addition and hydrogen abstraction pathways
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  Abstract: Publication date: Available online 14 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Maryam Rashidiani, Ehsan Zahedi, Karim Zare, Ahmad Seif
Molecular insights into the differential dynamics of SARS-CoV-2 variants
of concern
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  Abstract: Publication date: Available online 14 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Nabanita Mandal, Aditya K. Padhi, Soumya Lipsa Rath
Influence of zwitterionic structure design on mixed matrix membrane
stability, hydrophilicity, and fouling resistance: A computational study
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  Abstract: Publication date: Available online 14 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Vu Tan Bui, Amira Abdelrasoul, Dena W. McMartin
Silicon-doped boron nitride graphyne-like sheet for catalytic
N₂O reduction: A DFT study
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  Abstract: Publication date: July 2022Source: Journal of Molecular Graphics and Modelling, Volume 114Author(s): Adnan Ali Khan, Mehdi D. Esrafili, Faisal Ali, Rashid Ahmad, Iftikhar Ahmad
Design, preparation and adsorption performances of norfloxacin molecularly
imprinted polymers
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  Abstract: Publication date: Available online 14 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Dadong Liang, Xiaoshuang Wang, Jin Liu, Junbo Liu, Shanshan Tang, Bao Xu, Ruifa Jin
Identification of phytocompounds as newer antiviral drugs against COVID-19
through molecular docking and simulation based study
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  Abstract: Publication date: Available online 14 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Bipasa Kar, Budheswar Dehury, Mahender Kumar Singh, Sanghamitra Pati, Debdutta Bhattacharya
Exploration of the inhibitory mechanism of PC190723 on FtsZ protein by
molecular dynamics simulation
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  Abstract: Publication date: Available online 14 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Yangchun Ma, Shenyan Zhang, Liang Zhou, Long Zhang, Panpan Zhang, Shutao Ma
Molecular modelling identification of phytocompounds from selected African
botanicals as promising therapeutics against druggable human host cell
targets of SARS-CoV-2
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  Abstract: Publication date: Available online 12 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Uhomoibhi John Omo-Osagie, Francis Oluwole Shode, Idowu Kehinde Ademola, Saheed Sabiu
Thermodynamics of translational and rotational dynamics of C9 hydrocarbons
in the pores of zeolite-beta
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  Abstract: Publication date: Available online 11 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Osama H.S. Al-Bahri, Bhaskarjyoti Borah, Mohammed Elzain, Srinivasa Rao Varanasi
Molecular dynamics simulation of the adsorption properties of graphene
oxide/graphene composite for alkali metal ions
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  Abstract: Publication date: Available online 6 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Jianping Zeng, Yan Zhang, Yuhang Chen, Zijie Han, Xinmiao Chen, Yue Peng, Long Chen, Song Chen
Effect of glycerol on free DNA: A molecular dynamics simulation study
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  Abstract: Publication date: July 2022Source: Journal of Molecular Graphics and Modelling, Volume 114Author(s): Aathithya Diaz, Hari Balaji Jothiraman, Vigneshwar Ramakrishnan
Identification of potent inhibitors against chorismate synthase of
Toxoplasma gondii using molecular dynamics simulations
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  Abstract: Publication date: Available online 2 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Samayaditya Singh, Insaf Ahmed Qureshi
DFT investigation on the carbonate radical formation in the system
containing carbon dioxide and hydroxyl free radical
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  Abstract: Publication date: Available online 1 April 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Xiaowei Lan, Yujie Dai, Wenjie Jing, Xuan Meng, Fufeng Liu, Sen Wang, Ao He, Nan Li
Study on the mode of action between Apis mellifera (α8)2(β1)3 nAChR and
typical neonicotinoids versus flupyradifurone with different bee-toxic
levels
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  Abstract: Publication date: Available online 29 March 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Jing Shuai, Xin Wang, Guanglong Li, Yijin Kong, Weihua Li, Zhong Li, Jiagao Cheng
Quinoxaline based unfused non-fullerene acceptor molecules with PTB7-Th
donor polymer for high performance organic solar cell applications
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  Abstract: Publication date: Available online 25 March 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Malik Muhammad Asif Iqbal, Muhammad Yasir Mehboob, Muhammad Arsahd
Structural insights into the catalytic mechanism granzyme B upon substrate
and inhibitor binding
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  Abstract: Publication date: Available online 22 March 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Neha Tripathi, Richard Danger, Mélanie Chesneau, Sophie Brouard, Adèle D. Laurent
Structure and dynamics of hydrophobic deep eutectic solvents composed from
terpene-fatty acids investigated by molecular dynamics simulation
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  Abstract: Publication date: Available online 22 March 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Samaneh Barani Pour, Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh
Electronic, magnetic, elastic, thermal and thermoelectric proprieties of
Co2MnZ (Z=Al, Ge, Sn)
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  Abstract: Publication date: Available online 19 March 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Y. El Krimi, R. Masrour, A. Jabar
An extensive computational study to identify potential inhibitors of
Acyl-homoserine-lactone synthase from Acinetobacter baumannii (strain AYE)
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  Abstract: Publication date: Available online 19 March 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Rajat Kumar Jha, Rameez Jabeer Khan, Ekampreet Singh, Ankit Kumar, Monika Jain, Jayaraman Muthukumaran, Amit Kumar Singh
On the need to introduce environmental characteristics in ab initio
protein structure prediction using a coarse-grained UNRES force field
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  Abstract: Publication date: Available online 18 March 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Irena Roterman, Adam Sieradzan, Katarzyna Stapor, Piotr Fabian, Patryk Wesołowski, Leszek Konieczny
Online tools to easily build virtual molecular models for display in
augmented and virtual reality on the web
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  Abstract: Publication date: Available online 17 March 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Fabio Cortés Rodríguez, Matteo Dal Peraro, Luciano A. Abriata
[2]Rotaxane as a switch for molecular electronic memory application: A
molecular dynamics study
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  Abstract: Publication date: Available online 16 March 2022Source: Journal of Molecular Graphics and ModellingAuthor(s): Peiqiao Wu, Bhushan Dharmadhikari, Prabir Patra, Xingguo Xiong