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journal of molecular graphics & modelling

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Indexings
ncbi ulakbim
Short Name j mol graph model
Abbreviated Name j mol graph model
ISSN 1873-4243
Aim and Scope
URL
Author Instructions

Publications Per Year

Recent Articles (38 total)

2019
Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation.
Deogratias, Geradius;Seriani, Nicola;Pogrebnaya, Tatiana;Pogrebnoi, Alexander;
Vol. 94 , pp. 107480
419 views DOI Abstract
2019
Structural and binding insights into HIV-1 protease and P2-ligand interactions through molecular dynamics simulations, binding free energy and principal component analysis.
Karnati, Konda Reddy;Wang, Yixuan;
Vol. 92 , pp. 112-122
404 views DOI Abstract
2019
Thermodynamic of solvation, solute - Solvent electron transfer and ionization potential of BSCAPE molecule and its UV-vis spectra in aqueous solution.
Holtomo, Olivier;Nsangou, Mama;Fifen, Jean Jules;Motapon, Ousmanou;
Vol. 92 , pp. 100-111
375 views DOI Abstract
2019
Exploring the different environments effect of piperine via combined crystallographic, QM/MM and molecular dynamics simulation study.
Saravanan, Kandasamy;Sivanandam, Magudeeswaran;Hunday, Govindasamy;Pavan, Mysore S;Kumaradhas, Poomani;
Vol. 92 , pp. 280-295
370 views DOI Abstract
2016
Virtual screening of eighteen million compounds against dengue virus: Combined molecular docking and molecular dynamics simulations study.
Mirza, Shaher Bano;Salmas, Ramin Ekhteiari;Fatmi, M Qaiser;Durdagi, Serdar;
Vol. 66 , pp. 99-107
358 views DOI Abstract
2019
Binding recognition of substrates in NS2B/NS3 serine protease of Zika virus revealed by molecular dynamics simulations.
Nutho, Bodee;Rungrotmongkol, Thanyada;
Vol. 92 , pp. 227-235
350 views DOI Abstract
2019
In silico probing exercises, bioactive-conformational and dynamic simulations strategies for designing and promoting selective therapeutics against Helicobacter pylori strains.
Pasala, Chiranjeevi;Katari, Sudheer Kumar;Nalamolu, Ravina Madhulitha;Bitla, Aparna R;Amineni, Umamaheswari;
Vol. 92 , pp. 167-179
339 views DOI Abstract
2019
DFT based engineering of N-heterocyclic carbenes to exacerbate its activity for SO fixation and storage.
Logdi, Ratan;Bag, Arijit;Tiwari, Ashwani K;
Vol. 93 , pp. 107437
335 views DOI Abstract
2007
Insight into analysis of interactions of saquinavir with HIV-1 protease in comparison between the wild-type and G48V and G48V/L90M mutants based on QM and QM/MM calculations.
Saen-oon, Suwipa;Aruksakunwong, Ornjira;Wittayanarakul, Kittiyaporn;Sompornpisut, Pornthep;Hannongbua, Supot;
Vol. 26 , No. 4 , pp. 720-7
335 views Abstract
2019
Modelling the adsorption of natural organic matter on Ag (111) surface: Insights from dispersion corrected density functional theory calculations.
Nyangiwe, N N;Ouma, C N M;
Vol. 92 , pp. 313-319
317 views DOI Abstract
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