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Volume 98
Main
Journal of Molecular Graphics and Modelling
Volume 98
Journal of Molecular Graphics and Modelling
Volume 98
1
Selectivity in the flotation of copper with xanthate over other ions present in wastewater: An experimental and computational study
Otero-Calvis, Alexis
,
RamÃrez-Serrano, Beatriz
,
Coello-Velázquez, Alfredo
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
Language:
english
File:
PDF, 417 KB
Your tags:
english, 2020
2
The influence of Stone-Wales defects in nanographene on the performance of Na-ion batteries
Peyghan, Ali Ahmadi
,
Beheshtian, Javad
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
Language:
english
File:
PDF, 2.03 MB
Your tags:
english, 2020
3
Exploring how structural and dynamic properties of bovine and canine serum albumins differ from human serum albumin
Ketrat, Sombat
,
Japrung, Deanpen
,
Pongprayoon, Prapasiri
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 4.42 MB
Your tags:
2020
4
Surface hydration and preferential interaction directs the charged amino acids-induced changes in protein stability
Anumalla, Bramhini
,
Prabhu, N. Prakash
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 2.86 MB
Your tags:
2020
5
Effects of site-specific substitution to hexacene and its effect towards singlet fission
Sardar, Subhankar
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 1.22 MB
Your tags:
2020
6
Reactivity of eumelanin building blocks: A DFT study of monomers and dimers
Alves, Gabriel G.B.
,
Lavarda, Francisco C.
,
Graeff, Carlos F.O.
,
Batagin-Neto, Augusto
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 32.77 MB
Your tags:
2020
7
Construction of atomic models of full hepatitis B vaccine particles at different stages of maturation
Berthier, Laurent
,
Brass, Olivier
,
Deleage, Gilbert
,
Terreux, Raphaël
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 2.36 MB
Your tags:
2020
8
Specific interactions between tau protein and curcumin derivatives: Molecular docking and ab initio molecular orbital simulations
Sato, Riku
,
Vohra, Shivani
,
Yamamoto, Shohei
,
Suzuki, Katsumi
,
Pavel, Karpov
,
Shulga, Sergiy
,
Blume, Yaroslav
,
Kurita, Noriyuki
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 3.31 MB
Your tags:
2020
9
Molecular dynamics of the membrane interaction and localisation of prodigiosin
Ravindran, Aarti
,
Anishetty, Sharmila
,
Pennathur, Gautam
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 3.27 MB
Your tags:
2020
10
In-silico analysis of ligand-receptor binding patterns of α-MMC, TCS and MAP30 protein to LRP1 receptor
Liu, Bin
,
Zhang, Zhonglin
,
Lu, Shiyong
,
He, Qianchuan
,
Deng, Nianhua
,
Meng, Hao
,
Pan, Chenling
,
Li, Huanhuan
,
Liu, Mengling
,
Huang, Axiu
,
Shen, Fubing
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 3.07 MB
Your tags:
2020
11
First-principles search for half-metallic ferromagnetism in CsCrZ2 (Z = O, S, Se or Te) Heusler alloys
Mushtaq, Muhammad
,
Muhammad, Iltaf
,
Ali, Anwar
,
Sattar, Muhammad Atiff
,
Muhammad, Suleman
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 5.06 MB
Your tags:
2020
12
Assessment of the conformational profile of bombesin by computational methods
Valverde, Abel
,
Gomez-Gutierrez, Patricia
,
Perez, Juan J.
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 2.82 MB
Your tags:
2020
13
Role of ring positioning and preferential occupation of ligand obtained through molecular dynamics simulation of peptidoglycan associated lipoprotein (Pal)
Ahmad, Faisal
,
Azam, Syed Sikander
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 3.52 MB
Your tags:
2020
14
Molecular dynamics simulations of two double-helical hexamer fragments of iota-carrageenan in aqueous solution
Perez, Ser John Lynon P.
,
Claudio, Gil C.
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 2.15 MB
Your tags:
2020
15
Comparison of acidity and metal ion affinity of D-Glucosamine and N-acetyl-D-glucosamine, a DFT study
Kotena, Zahrabatoul Mosapour
,
Fattahi, Alireza
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 1.30 MB
Your tags:
2020
16
Probing the effect of polyethene glycol on the adsorption mechanisms of Gem on the hexagonal boron nitride as a highly efficient polymer-based drug delivery system: DFT, classical MD and Well-tempered Metadynamics simulations
Farzad, Farzaneh
,
Hashemzadeh, Hassan
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 2.31 MB
Your tags:
2020
17
Ligand and structure based virtual screening of chemical databases to explore potent small molecule inhibitors against breast invasive carcinoma using recent computational technologies
Agarwal, Shivangi
,
Dixit, Anshuman
,
Kashaw, Sushil K.
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 4.89 MB
Your tags:
2020
18
Solvation of lithium ion in helium clusters: Structural properties and relative stabilities
Ben Hadj Ayed, Mouna
,
Ghalla, Houcine
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 3.04 MB
Your tags:
2020
19
Insight into the vacancy effects on mechanical and electronic properties of V5Si3 silicides from first-principles calculations
Zhang, Xudong
,
Dong, Tianhui
,
Ma, He
,
Yu, Hui
,
Li, Xiaoyou
,
Wang, Feng
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 2.03 MB
Your tags:
2020
20
Permanganyl chloride-mediated oxidation of tetramethylethylene: A density functional theory study
Aniagyei, Albert
,
Kwawu, Caroline
,
Tia, Richard
,
Adei, Evans
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 578 KB
Your tags:
2020
21
Editorial Board
Journal:
Journal of Molecular Graphics and Modelling
Year:
2020
File:
PDF, 83 KB
Your tags:
2020
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