| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Activation of human insulin by vitamin E: A molecular dynamics simulation study
|
Soleymani, Hossein
|
|
2019
|
91 |
C |
p. 194-203
|
article
|
| 2 |
Automated drug design of kinase inhibitors to treat Chronic Myeloid Leukemia
|
Malkhasian, Aramice Y.S.
|
|
2019
|
91 |
C |
p. 52-60
|
article
|
| 3 |
Density Functional Theory and UPLC/MS/ESI+ studies of the zwitterionic surfactant-Na+ pair formation
|
Nieto-Alvarez, David-Aaron
|
|
2019
|
91 |
C |
p. 204-213
|
article
|
| 4 |
DFT study of electronic and optical properties of silicene functionalized with chemical groups
|
Barhoumi, M.
|
|
2019
|
91 |
C |
p. 72-79
|
article
|
| 5 |
Discovery of new JNK3 inhibitory chemotypes via QSAR-Guided selection of docking-based pharmacophores and comparison with other structure-based pharmacophore modeling methods
|
Tuffaha, Ghada Omar
|
|
2019
|
91 |
C |
p. 30-51
|
article
|
| 6 |
Editorial Board
|
|
|
2019
|
91 |
C |
p. ii
|
article
|
| 7 |
Electrostatic potential and non-covalent interactions analysis for the design of selective 5-HT7 ligands
|
Rzęsikowska, Katarzyna
|
|
2019
|
91 |
C |
p. 130-139
|
article
|
| 8 |
Erythromycin, Cethromycin and Solithromycin display similar binding affinities to the E. coli's ribosome: A molecular simulation study
|
Nguyen, Hoang Linh
|
|
2019
|
91 |
C |
p. 80-90
|
article
|
| 9 |
Free enzyme dynamics of CmaA3 and CmaA2 cyclopropane mycolic acid synthases from Mycobacterium tuberculosis: Insights into residues with potential significance in cyclopropanation
|
Annaraj P, David
|
|
2019
|
91 |
C |
p. 61-71
|
article
|
| 10 |
hCES1 and hCES2 mediated activation of epalrestat-antioxidant mutual prodrugs: Unwinding the hydrolytic mechanism using in silico approaches
|
Choudhary, Shalki
|
|
2019
|
91 |
C |
p. 148-163
|
article
|
| 11 |
Identification of novel small molecules against GSK3β for Alzheimer's disease using chemoinformatics approach
|
Shukla, Rohit
|
|
2019
|
91 |
C |
p. 91-104
|
article
|
| 12 |
Insight into the robust multiple Dirac-cones in perovskite R 3 ¯ c phase CuBO3 semimetal from first-principles
|
Zhang, Y.
|
|
2019
|
91 |
C |
p. 180-185
|
article
|
| 13 |
Is the pericyclic transition structure of aza-Diels-Alder reaction aromatic?
|
Benallou, Abdelilah
|
|
2019
|
91 |
C |
p. 119-129
|
article
|
| 14 |
Loss of function in SAGA deubiquitinating module caused by Sgf73 H93A mutation: A molecular dynamics study
|
Hsu, Chia-Hung
|
|
2019
|
91 |
C |
p. 112-118
|
article
|
| 15 |
New modeling method to simulate asphaltenes at oil sands process in water management
|
Yuan, Jing
|
|
2019
|
91 |
C |
p. 1-9
|
article
|
| 16 |
On the relationship between docking scores and protein conformational changes in HIV-1 protease
|
Mobaraki, Nabiollah
|
|
2019
|
91 |
C |
p. 186-193
|
article
|
| 17 |
Perceptions on the adsorption of COPD biomarker vapors on violet phosphorene nanosheet - A first-principles study
|
Dharani, S.
|
|
2019
|
91 |
C |
p. 22-29
|
article
|
| 18 |
Pharmacophore model of immunocheckpoint protein PD-L1 by cosolvent molecular dynamics simulations
|
Mejías, Claudia
|
|
2019
|
91 |
C |
p. 105-111
|
article
|
| 19 |
Theoretical investigation of oxidation of NO (NO + ½ O2 → NO2) on surfaces of nickel-doped nanocages (Ni–C60 and Ni–B30N30)
|
Niu, Hongbo
|
|
2019
|
91 |
C |
p. 140-147
|
article
|
| 20 |
Understanding Aldose Reductase-Inhibitors interactions with free energy simulation
|
Sun, Zhaoxi
|
|
2019
|
91 |
C |
p. 10-21
|
article
|
| 21 |
Understanding substitution effects on dye structures and optoelectronic properties of molecular halide perovskite Cs4MX6 (M=Pb, Sn, Ge; X= Br, I, Cl)
|
Zhang, Lei
|
|
2019
|
91 |
C |
p. 172-179
|
article
|
| 22 |
Virtual and experimental screening of phenylfuranchalcones as potential anti-Leishmania candidates
|
Ochoa, Rodrigo
|
|
2019
|
91 |
C |
p. 164-171
|
article
|
Journal description