Molecular Simulation, Volume 46, Issue 16 (2020)

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Molecular Simulation, Volume 46, Issue 16 (2020)

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Articles

Article
Different molecular arrangements to capture fullerene by aromatic systems
Paulina Vázquez, Marlene Bosquez, Citlalli Rios & Roberto Salcedo
Pages: 1231-1238
Published online: 02 Sep 2020
AbstractforDifferent molecular arrangements to capture fullerene by aromatic systems | Full Text | References | PDF (1.7 MB) | EPUB
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Article
Exploring the molecular insights of intrinsically disordered mitochondrial intermembrane protein in its unbound and substrate-bound state
S. Mathangi, H. V. Arvind Chandrasekharan & L. Ramya
Pages: 1239-1247
Published online: 07 Sep 2020
AbstractforExploring the molecular insights of intrinsically disordered mitochondrial intermembrane protein in its unbound and substrate-bound state | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 112 Views
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Article
Efficient recursive Adams–Bashforth methods in molecular dynamics simulations of N-body systems interacting through pairwise potentials
Jordi Martí & Bernat Diaz
Pages: 1248-1254
Published online: 09 Sep 2020
AbstractforEfficient recursive Adams–Bashforth methods in molecular dynamics simulations of N-body systems interacting through pairwise potentials | Full Text | References | PDF (1.1 MB) | EPUB
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Article
Microsecond scale sampling of Egr-1 conformational landscape to decipher the impact of its disorder regions on structure–function relationship
Hemavathy Nagarajan & Umashankar Vetrivel
Pages: 1255-1264
Published online: 07 Sep 2020
AbstractforMicrosecond scale sampling of Egr-1 conformational landscape to decipher the impact of its disorder regions on structure–function relationship | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
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Article
Molecular modelling study on pyrrolo[2,3-b]pyridine derivatives as c-Met kinase inhibitors: a combined approach using molecular docking, 3D-QSAR modelling and molecular dynamics simulation
Pouria Shirvani & Afshin Fassihi
Pages: 1265-1280
Published online: 14 Sep 2020
AbstractforMolecular modelling study on pyrrolo[2,3-b]pyridine derivatives as c-Met kinase inhibitors: a combined approach using molecular docking, 3D-QSAR modelling and molecular dynamics simulation | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
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Article
Effect of transverse dissipative particle dynamics on dynamic properties of nanometer-thick liquid films on solid surfaces
Takayuki Kobayashi, Hedong Zhang, Kenji Fukuzawa & Shintaro Itoh
Pages: 1281-1290
Published online: 16 Sep 2020
AbstractforEffect of transverse dissipative particle dynamics on dynamic properties of nanometer-thick liquid films on solid surfaces | Full Text | References | PDF (1.7 MB) | EPUB
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Article
Molecular dynamics simulation of effects of microstructure and loading mode on mechanical properties of Au nanowires
Cheng-Da Wu, Bo-Wei Liao, Yu-Lin Chen, Cheng-Wei Pan, Pin-Yan Chen, Pak-Lon Chan & Sung-Tso Shih
Pages: 1291-1297
Published online: 16 Sep 2020
AbstractforMolecular dynamics simulation of effects of microstructure and loading mode on mechanical properties of Au nanowires | Full Text | References | PDF (2.1 MB) | EPUB
  • 140 Views
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Article
Synthesis of 5, 6-diaroylisoindoline-1, 3-dione and computational approaches for investigation on structural and mechanistic insights by DFT
Mohammad Mazharol Hoque, Md. Sajib Hussen, Ajoy Kumer & Md. Wahab Khan
Pages: 1298-1307
Published online: 08 Sep 2020
AbstractforSynthesis of 5, 6-diaroylisoindoline-1, 3-dione and computational approaches for investigation on structural and mechanistic insights by DFT | Full Text | References | PDF (2 MB) | EPUB | Supplemental
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Article
A synergic effect of CNT/Al2O3 reinforcements on multiscale epoxy-based glass fiber composite: fabrication and molecular dynamics modeling
Davood Roustazadeh, Farshid Aghadavoudi & Amirsalar Khandan
Pages: 1308-1319
Published online: 16 Sep 2020
AbstractforA synergic effect of CNT/Al2O3 reinforcements on multiscale epoxy-based glass fiber composite: fabrication and molecular dynamics modeling | Full Text | References | PDF (3.1 MB) | EPUB
  • 418 Views
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Article
First-principle calculations of electronic and optical properties of SrCO3 compound under high pressure
Jin Wu & Jian Geng
Pages: 1320-1326
Published online: 16 Sep 2020
AbstractforFirst-principle calculations of electronic and optical properties of SrCO3 compound under high pressure | Full Text | References | PDF (1.1 MB) | EPUB
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