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Volume 102
Main
Journal of Molecular Graphics and Modelling
Volume 102
Journal of Molecular Graphics and Modelling
Volume 102
1
Virtual screening and free energy estimation for identifying Mycobacterium tuberculosis flavoenzyme DprE1 inhibitors
Niranjan Kumar,
,
Srivastava, Rakesh
,
Prakash, Amresh
,
Lynn, Andrew M.
Journal:
Journal of Molecular Graphics and Modelling
Year:
2021
File:
PDF, 4.33 MB
Your tags:
2021
2
Theoretical study of boron, beryllium and lithium clusters (n=2â6), adsorption on graphitic carbon nitride and the study of acceptor-donor orbital of the coordination of a styrene molecule on [cluster/g-C3N4] systems
Ibarra-RodrÃguez, Marisol
,
Sánchez, Mario
Journal:
Journal of Molecular Graphics and Modelling
Year:
2021
File:
PDF, 2.74 MB
Your tags:
2021
3
Exploring the intrinsic dynamics of SARS-CoV-2, SARS-CoV and MERS-CoV spike glycoprotein through normal mode analysis using anisotropic network model
Majumder, Satyabrata
,
Chaudhuri, Dwaipayan
,
Datta, Joyeeta
,
Giri, Kalyan
Journal:
Journal of Molecular Graphics and Modelling
Year:
2021
File:
PDF, 130 KB
Your tags:
2021
4
Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach
Muhammad, Shabbir
,
Lai, Chin-Hung
,
Al-Sehemi, Abdullah G.
,
Alshahrani, Thamraa
,
Iqbal, Javed
,
Ayub, Khurshid
Journal:
Journal of Molecular Graphics and Modelling
Year:
2021
File:
PDF, 1.42 MB
Your tags:
2021
5
The influence of Ï-linkers configuration on properties of 10-hexylphenoxazine donor-based sensitizer for dye-sensitized solar cell application â Theoretical approach
Pounraj, P.
,
Ramasamy, P.
,
Senthil Pandian, M.
Journal:
Journal of Molecular Graphics and Modelling
Year:
2021
File:
PDF, 3.38 MB
Your tags:
2021
6
Structural and dynamical effects of targeted mutations on μO-Conotoxin MfVIA: Molecular simulation studies
Zhao, Lina
,
Barber, Lisa M.
,
Hung, Andrew
Journal:
Journal of Molecular Graphics and Modelling
Year:
2021
File:
PDF, 3.44 MB
Your tags:
2021
7
Effect of formaldehyde properties on SnO2 clusters gas sensitivity: A DFT study
Abdulsattar, Mudar Ahmed
,
Abed, Hussein H.
,
Jabbar, Rashid Hashim
,
Almaroof, Nazar Mudher
Journal:
Journal of Molecular Graphics and Modelling
Year:
2021
File:
PDF, 1.00 MB
Your tags:
2021
8
Interaction and thermal stability of carboxymethyl cellulose on α-Fe2O3(001) surface: ReaxFF molecular dynamics simulations study
Saha, Biswajit
,
Patra, Abhay Sankar
,
Mukherjee, Asim Kumar
,
Paul, Indrajit
Journal:
Journal of Molecular Graphics and Modelling
Year:
2021
File:
PDF, 1.70 MB
Your tags:
2021
9
Robust design of D-Ï-A model compounds using digital structures for organic DSSC applications
Wang, Feng
,
Langford, Steven
,
Nakai, Hiromi
Journal:
Journal of Molecular Graphics and Modelling
Year:
2021
File:
PDF, 1.28 MB
Your tags:
2021
10
A DFT study of fulvic acid binding with bivalent metals: Cd, Cu, Mg, Ni, Pb, Zn
Fizer, Maksym
,
Sidey, Vasyl
,
Milyovich, Stepan
,
Fizer, Oksana
Journal:
Journal of Molecular Graphics and Modelling
Year:
2021
File:
PDF, 34 KB
Your tags:
2021
11
Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study
Kosar, Naveen
,
Ayub, Khurshid
,
Mahmood, Tariq
Journal:
Journal of Molecular Graphics and Modelling
Year:
2021
File:
PDF, 68 KB
Your tags:
2021
12
Editorial Board
Journal:
Journal of Molecular Graphics and Modelling
Year:
2021
File:
PDF, 531 KB
Your tags:
2021
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