Effect of formaldehyde properties on SnO2 clusters gas sensitivity: A DFT study
Publication date: Available online 26 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Mudar Ahmed Abdulsattar, Hussein H. Abed, Rashid Hashim Jabbar, Nazar Mudher Almaroof (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 27, 2020 Category: Molecular Biology Source Type: research

Theoretical prediction of the SO2 absorption by hollow silica based porous ionic liquids
Publication date: Available online 23 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Jie Yin, Jinrui Zhang, Wendi Fu, Ding Jiang, Naixia Lv, Hui Liu, Hongping Li, Wenshuai Zhu (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 25, 2020 Category: Molecular Biology Source Type: research

Interaction and Thermal Stability of Carboxymethyl Cellulose on α-Fe2O3(001) Surface: ReaxFF Molecular Dynamics Simulations Study
Publication date: Available online 23 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Biswajit Saha, Abhay Sankar Patra, Asim Kumar Mukherjee, Indrajit Paul (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 24, 2020 Category: Molecular Biology Source Type: research

Corrigendum to ’A cheminformatic study on chemical space characterization and diversity analysis of 5-LOX inhibitors’ [100 (2020) 107699]
Publication date: January 2021Source: Journal of Molecular Graphics and Modelling, Volume 102Author(s): T.K. Shameera Ahamed, K. Muraleedharan (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 24, 2020 Category: Molecular Biology Source Type: research

Effects of Selective Calcium Channel Blockers on Ions’ Permeation Through The Human Cav1.2 Ion Channel: A Computational Study
Publication date: Available online 22 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Farag.E.S. Mosa, Suryanarayanan C, Tianhua Feng, Khaled Barakat (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 22, 2020 Category: Molecular Biology Source Type: research

The influence of π-linkers configuration on properties of 10-hexylphenoxazine donor-based sensitizer for dye-sensitized solar cell application – Theoretical approach
Publication date: Available online 20 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): P. Pounraj, P. Ramasamy, M. Senthil Pandian (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 21, 2020 Category: Molecular Biology Source Type: research

Exploring the intrinsic dynamics of SARS-CoV-2, SARS-CoV and MERS-CoV spike glycoprotein through normal mode analysis using anisotropic network model
Publication date: Available online 16 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Satyabrata Majumder, Dwaipayan Chaudhuri, Joyeeta Datta, Kalyan Giri (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 18, 2020 Category: Molecular Biology Source Type: research

Structural and Dynamical Effects of Targeted Mutations on μO-Conotoxin MfVIA: Molecular Simulation Studies
Publication date: Available online 16 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Lina Zhao, Lisa M. Barber, Andrew Hung (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 18, 2020 Category: Molecular Biology Source Type: research

Computational engineering the binding affinity of Adalimumab monoclonal antibody for designing potential biosimilar candidate
Publication date: Available online 8 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Md. Abdullah-Al-Kamran Khan, Rafeed Rahman Turjya, Abul Bashar Mir Md. Khademul Islam (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 15, 2020 Category: Molecular Biology Source Type: research

Water-vapochromic behavior of a mononuclear Pd(II) complex of piroxicam: A DFT and TD-DFT study
Publication date: Available online 8 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Hamidreza Jouypazadeh, Hossein Farrokhpour, Maedeh Karbasizadeh, Hassan Hadadzadeh (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 15, 2020 Category: Molecular Biology Source Type: research

Molecular screening of antimalarial, antiviral, anti-inflammatory and HIV protease inhibitors against spike glycoprotein of Coronavirus
Publication date: Available online 13 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): C.N. Prashantha, K. Gouthami, L. Lavanya, Sivaramireddy Bhavanam, Ajay Jain, R.G. Shakthiraju, V. Suraj, K.V. Sahana, H.S. Sujana, N.M. Guruprasad, R. Ramachandra (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 15, 2020 Category: Molecular Biology Source Type: research

Virtual screening and free energy estimation for identifying Mycobacterium tuberculosis flavoenzyme DprE1 inhibitors
Publication date: January 2021Source: Journal of Molecular Graphics and Modelling, Volume 102Author(s): Niranjan Kumar, Rakesh Srivastava, Amresh Prakash, Andrew M. Lynn (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 15, 2020 Category: Molecular Biology Source Type: research

Theoretical study of boron, beryllium and lithium clusters (n=2–6), adsorption on graphitic carbon nitride and the study of acceptor-donor orbital of the coordination of a styrene molecule on [cluster/g-C3N4] systems
Publication date: January 2021Source: Journal of Molecular Graphics and Modelling, Volume 102Author(s): Marisol Ibarra-Rodríguez, Mario Sánchez (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 15, 2020 Category: Molecular Biology Source Type: research

Physics-driven identification of clinically approved and investigation drugs against human neutrophil serine protease 4 (NSP4): A virtual drug repurposing study
Publication date: December 2020Source: Journal of Molecular Graphics and Modelling, Volume 101Author(s): Jamshaid Ahmad, Saima Ikram, Ahmer Bin Hafeez, Serdar Durdagi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 6, 2020 Category: Molecular Biology Source Type: research

Exploring the Twisted Molecular Configurations for Tuning their Optical and Nonlinear Optical Response Properties: A Quantum Chemical Approach
Publication date: Available online 3 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Shabbir Muhammad, Chin-Hung Lai, Abdullah G. Al-Sehemi, Thamraa Alshahrani, Javed Iqbal, Khurshid Ayub, Mukesh Choudhary (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 5, 2020 Category: Molecular Biology Source Type: research

In silico study for prediction of novel bioactivities of the endophytic fungal alkaloid, mycoleptodiscin B for human targets
Publication date: Available online 3 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Uthpala S. Deshapriya, Senal Dinuka, Pamoda B. Ratnaweera, Chinthaka N. Ratnaweera (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 5, 2020 Category: Molecular Biology Source Type: research

Computational investigation of possible inhibitors of the winged-helix domain of MUS81
Publication date: Available online 2 October 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Son Tung Ngo, Van V. Vu, Huong Thi Thu Phung (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 3, 2020 Category: Molecular Biology Source Type: research

An integrated computational investigation to unveil the structural impacts of mutation on the InhA structural gene of Mycobacterium tuberculosis
Publication date: Available online 30 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Manikandan Jayaraman, Krishna Ramadas (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - October 1, 2020 Category: Molecular Biology Source Type: research

DFT and QTAIM Studies on the Reduction of Carbon Monoxide by Superalkalis
Publication date: Available online 28 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Ambrish Kumar Srivastava (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 30, 2020 Category: Molecular Biology Source Type: research

Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; A DFT study
Publication date: Available online 25 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Atazaz Ahsin, Akhtar Ali, Khurshid Ayub (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 27, 2020 Category: Molecular Biology Source Type: research

Divulging the Various Chemical Reactivity of Trifluoromethyl-4-vinyl-benzene as well as Methyl-4-vinyl-benzene in [3+2] Cycloaddition Reactions
Publication date: Available online 24 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Mohammed El Idrissi, Asli Eşme, Yassine Hakmaoui, Mar Ríos-Gutiérrez, AnasOuled Aitouna, Mohammed Salah, Abdellah Zeroual, Luis R. Domingo (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 25, 2020 Category: Molecular Biology Source Type: research

MEDT Study of the 1,3-DC Reaction of Diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with Protease (Mpro) of nCoV-2
Publication date: Available online 24 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): M. Salah, M.E. Belghiti, A.O. Aitouna, A. Zeroual, S. Jorio, H. El Alaoui Abdellaoui, H. El Hadki, K. Marakchi, N. Komiha (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 25, 2020 Category: Molecular Biology Source Type: research

The DFT study on neutral molecules with planar tetracoordinate oxygen surrounded by four carbon-based groups
Publication date: Available online 24 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Haiyan Wang, Feng-Ling Liu (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 25, 2020 Category: Molecular Biology Source Type: research

Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach
Publication date: Available online 24 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Bello Martiniano (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 24, 2020 Category: Molecular Biology Source Type: research

Viscosity prediction of Pongamia pinnata (Karanja) oil by molecular dynamics simulation using GAFF and OPLS force field
Publication date: Available online 24 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): E. Sneha, Amjesh Revikumar, Jaykumar Y. singh, Ananthan D. Thampi, S. Rani (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 24, 2020 Category: Molecular Biology Source Type: research

An in-silico evaluation of COVID-19 main protease with clinically approved drugs
Publication date: Available online 21 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Wafa Tachoua, Kabrine Mohamed, Mamona Mushtaq, Zaheer Ulhaq (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 21, 2020 Category: Molecular Biology Source Type: research

Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation
Publication date: Available online 17 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Chenpu Liu, Wenyu Ning, Lik-ho Tam, Zechuan Yu (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 18, 2020 Category: Molecular Biology Source Type: research

Electron Scattering Processes in Steroid Molecules via NEGF-DFT: The Opening of Conduction Channels by Central Oxygen
Publication date: Available online 15 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Denner F.S. Ferreira, Werbeston D. Oliveira, Ezequiel Belo, Rodrigo Gester, Marcelo.R.S. Siqueira, Antônio.M.J.C. Neto, Jordan Del Nero (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 16, 2020 Category: Molecular Biology Source Type: research

Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors
Publication date: Available online 16 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Shivananda Kandagalla, Sharath Belenahalli Shekarappa, Hrvoje Rimac, Maria A. Grishina, Vladimir A. Potemkin, Manjunatha Hanumanthappa (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 16, 2020 Category: Molecular Biology Source Type: research

Structural, Electronic and Optical Properties of Metalloid element (B, Si, Ge, As, Sb, and Te) doped g-ZnO monolayer : A DFT Study
Publication date: Available online 15 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Sandhya Y. Wakhare, Mrinalini D. Deshpande (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 16, 2020 Category: Molecular Biology Source Type: research

Investigate the importance of mechanical properties of SWCNT on Doxorubicin anti-cancer drug adsorption for medical application: a molecular dynamic study
Publication date: Available online 10 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Sina Karimzadeh, Babak Safaei, Tien-Chien Jen (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 11, 2020 Category: Molecular Biology Source Type: research

The effect of functionalization on solubility and plasmonic features of gold nanoparticles
Publication date: Available online 11 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Mandana Tarakame Samani, Seyed Majid Hashemianzadeh (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 11, 2020 Category: Molecular Biology Source Type: research

Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2–P3 α-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach
Publication date: December 2020Source: Journal of Molecular Graphics and Modelling, Volume 101Author(s): Ikechukwu Achilonu, Emmanuel Amarachi Iwuchukwu, Okechinyere Juliet Achilonu, Manuel Antonio Fernandes, Yasien Sayed (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 11, 2020 Category: Molecular Biology Source Type: research

Computational Investigation of N2O Adsorption and Dissociation on the Silicon-embedded Graphene Catalyst: A Density Functional Theory Perspective
Publication date: Available online 9 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Mohammadtaghi Vakili, Reza Gholizadeh, Aliakbar Ghadi, E. Salmasi, Mutasem Sinnokrot (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 10, 2020 Category: Molecular Biology Source Type: research

A DFT-D2 study on the adsorption of phosgene derivatives and chloromethyl chloroformate on pristine and Fe4-decorated graphene
Publication date: Available online 10 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Bharti Jogender, Mandeep Badhani, Rita Kakkar (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 10, 2020 Category: Molecular Biology Source Type: research

Proposal of new Spinel oxides semiconductors ZnGaO2, [ZnGaO2]:Mn3+ and Rh3+: ab-initio calculations and prospects for Thermophysical and optoelectronic applications
Publication date: Available online 10 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Muhammad Irfan, Sikander Azam, Bakhtyar Ul Haq, Tuan V. Vu (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 10, 2020 Category: Molecular Biology Source Type: research

Editorial Board
Publication date: November 2020Source: Journal of Molecular Graphics and Modelling, Volume 100Author(s): (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 10, 2020 Category: Molecular Biology Source Type: research

Permeation of second row neutral elements through Al12P12 and B12P12 nanocages; a first-principles study
Publication date: Available online 9 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Saira Sajjad, Muhammad Ali Hashmi, Tariq Mahmood, Khurshid Ayub (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 9, 2020 Category: Molecular Biology Source Type: research

QSAR Models for the Fumigant Activity Prediction of Essential Oils
Publication date: Available online 9 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Pablo R. Duchowicz, Daniel O. Bennardi, Erlinda V. Ortiz, Nieves C. Comelli (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 9, 2020 Category: Molecular Biology Source Type: research

Targeting shikimate pathway: in silico analysis of phosphoenolpyruvate derivatives as inhibitors of EPSP synthase and DAHP synthase
Publication date: Available online 6 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Maycon D. de Oliveira, Jéssica de O. Araújo, João M.P. Galúcio, Kauê Santana, Anderson H. Lima (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 6, 2020 Category: Molecular Biology Source Type: research

In silico identification of novel PrfA inhibitors to fight listeriosis: A virtual screening and molecular dynamics studies
Publication date: Available online 3 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Bilal Nizami, Wen Tan, Xabier Arias-Moreno (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 4, 2020 Category: Molecular Biology Source Type: research

In silico characterisation of olive phenolic compounds as potential cyclooxygenase modulators. Part 2.
Publication date: Available online 3 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Julia Liang, Natalie P. Bonvino, Andrew Hung, Tom Karagiannis (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 4, 2020 Category: Molecular Biology Source Type: research

The Effect of Anion on Aggregation of Amino Acid Ionic Liquid: Atomistic Simulation
Publication date: Available online 3 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Hanieh Nadimi, Mohammad Reza Housaindokht, Fatemeh Moosavi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 4, 2020 Category: Molecular Biology Source Type: research

Design of novel conjugated microporous polymers for efficient adsorptive desulfurization of small aromatic sulfur molecules
Publication date: Available online 3 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Wen-Jie Fan, Na Liu, Wei-Qiang Zhu, Yin-Bu Mao, Da-Zhi Tan (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 4, 2020 Category: Molecular Biology Source Type: research

Physics-driven identification of FDA-approved drugs against human neutrophil serine protease 4 (NSP4): A Virtual Drug Repurposing Study
Publication date: Available online 4 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Jamshaid Ahmad, Saima Ikram, Ahmer Bin Hafeez, Serdar Durdagi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 4, 2020 Category: Molecular Biology Source Type: research

The cut-off effect of n-alcohols in lipid rafts: a lipid-dependent phenomenon☆
Publication date: Available online 2 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Patricio A. Zapata-Morin, F.J. Sierra-Valdez, J.C. Ruiz-Suárez (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 4, 2020 Category: Molecular Biology Source Type: research

Molecular insights into water desalination performance of pristine graphdiyne nanosheet membrane
Publication date: Available online 1 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Nasrin Banan, Jafar Azamat, Hamid Erfan-Niya, Sima Majidi, Leila Khazini (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 3, 2020 Category: Molecular Biology Source Type: research

Potent Novel Inhibitors Against Hepatitis C Virus NS3 (HCV NS3 GT-3a) Protease Domain
Publication date: Available online 1 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Saima Ikram, Jamshaid Ahmad, Irshad-Ur- Rehman, Serdar Durdagi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 3, 2020 Category: Molecular Biology Source Type: research

Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 α-ketoamide derivative and Pentagastrin: an in-silico drug discovery approach
Publication date: Available online 2 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Ikechukwu Achilonu, Emmanuel Amarachi Iwuchukwu, Okechinyere Juliet Achilonu, Manuel Antonio Fernandes, Yasien Sayed (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 3, 2020 Category: Molecular Biology Source Type: research

Computational study of the effect of functionalization on natural gas components separation and adsorption in NUM-3a MOF
Publication date: Available online 2 September 2020Source: Journal of Molecular Graphics and ModellingAuthor(s): Azita Amouzad Khalili, Saeid Yeganegi (Source: Journal of Molecular Graphics and Modelling)
Source: Journal of Molecular Graphics and Modelling - September 3, 2020 Category: Molecular Biology Source Type: research