Browse by Journal

A

Al-Maari, Mohammed Abobakr and Hizaddin, Hanee Farzana and Salleh, Muhammad Zulhaziman Mat and Hayyan, Adeeb (2024) COSMO-RS-based assessment of thermodynamic tools in predicting the polar and non-polar solvents efficiency in vegetable oil extraction. Journal of Molecular Modeling, 30 (3). p. 73. ISSN 1610-2940, DOI https://doi.org/10.1007/s00894-024-05876-6.

B

Behjatmanesh-Ardakani, R. and Pourroustaei-Ardakani, F. and Taghdiri, M. and Kotena, Z.M. (2016) DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses. Journal of Molecular Modeling, 22 (7). ISSN 1610-2940, DOI https://doi.org/10.1007/s00894-016-3012-2.

K

Kotena, Zahrabatoul Mosapour and Razi, Mozhan and Ahmadi, Sara (2021) Evaluation of hydrogen bonds formation in the selected rare sugars based on 6-31G*and 6-311++ G(d,p) basis sets. Journal of Molecular Modeling, 27 (11). ISSN 1610-2940, DOI https://doi.org/10.1007/s00894-021-04916-9.

Kueh, R. and Rahman, N.A. and Merican, A.F. (2003) Computational Docking of L-arginine and its structural analogues to C-terminal domain of escherichia coli arginine repressor protein (ARGRC). Journal of Molecular Modeling, 9 (2). pp. 88-98. ISSN 0948-5023, DOI https://doi.org/10.1007/s00894-002-0115-8.

S

Saidin, Syaharil and Khairul, Wan M. and Rahamathullah, Rafizah and Mohammed, Mas and Yusoff, Farhanini and Muhamad Sarih, Norazilawati (2022) Theoretical assessments and optical and electrochemical properties of the alkoxylated bischalcone as emissive material in single-layer OLED. Journal of Molecular Modeling, 28 (7). ISSN 0948-5023, DOI https://doi.org/10.1007/s00894-022-05199-4.

Y

Yap, B.K. and Buckle, M.J. and Doughty, S.W. (2012) Homology modeling of the human 5-HT(1A), 5-HT (2A), D1, and D2 receptors: model refinement with molecular dynamics simulations and docking evaluation. Journal of Molecular Modeling. ISSN 1610-2940, DOI 22354276.