Molecular Simulation, Volume 48, Issue 9 (2022)

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Molecular Simulation, Volume 48, Issue 9 (2022)

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Article
Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications
Ayush Owhal, Diplesh Gautam, Sachin U. Belgamwar & Venkatesh K. P. Rao
Pages: 737-744
Published online: 19 Mar 2022
AbstractforAtomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications | Full Text | References | PDF (2.7 MB) | EPUB
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Article
Differences in the local anaesthesia effect by lidocaine and bupivacaine based on free energy analysis
José Marcos Falcón-González, Lucía Guadalupe Cantú-Cárdenas, Alcione García-González & Mauricio Carrillo-Tripp
Pages: 745-751
Published online: 23 Mar 2022
AbstractforDifferences in the local anaesthesia effect by lidocaine and bupivacaine based on free energy analysis | Full Text | References | PDF (2.2 MB) | EPUB
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Article
Molecular dynamics simulation of carbon nanotubes diffusion in water
Alexander Belkin, Valery Rudyak & Sergey Krasnolutskii
Pages: 752-759
Published online: 23 Mar 2022
AbstractforMolecular dynamics simulation of carbon nanotubes diffusion in water | Full Text | References | PDF (952.6 KB) | EPUB
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Article
Modelling natural dye molecules lawsone and purpurin in different solvents for DSSC applications: a DFT and TD-DFT study
Garima Chanana & Kriti Batra
Pages: 760-775
Published online: 24 Mar 2022
AbstractforModelling natural dye molecules lawsone and purpurin in different solvents for DSSC applications: a DFT and TD-DFT study | Full Text | References | PDF (4.9 MB) | EPUB
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Article
Study of the adsorption of chloropicrin on pure and Ga and Al doped B12N12: a comprehensive DFT and QTAIM investigation
Adita Afrin Oishi, Palash Dhali, Antu Das, Samiran Mondal, Ali Shokuhi Rad & Md. Mehade Hasan
Pages: 776-788
Published online: 19 Mar 2022
AbstractforStudy of the adsorption of chloropicrin on pure and Ga and Al doped B12N12: a comprehensive DFT and QTAIM investigation | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
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Article
Molecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractions
Wei Sun & Hao Wang
Pages: 789-800
Published online: 29 Mar 2022
AbstractforMolecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractions | Full Text | References | PDF (3.7 MB) | EPUB
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Article
Novel allosteric inhibitor to target drug resistance in EGFR mutant: molecular modelling and free energy approach
Amit Singh, Ravi Saini & Abha Mishra
Pages: 801-811
Published online: 30 Mar 2022
AbstractforNovel allosteric inhibitor to target drug resistance in EGFR mutant: molecular modelling and free energy approach | Full Text | References | PDF (2.7 MB) | EPUB
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Article
Effects of the G48M mutant on the dynamics properties and binding mechanism of PR with SQV and ATV
Chao Wang, Lin Chen, Ruige Wang, Wanxia Tang & Bing Zhao
Pages: 812-824
Published online: 28 Mar 2022
AbstractforEffects of the G48M mutant on the dynamics properties and binding mechanism of PR with SQV and ATV | Full Text | References | PDF (9.3 MB) | EPUB
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Correction

Correction
Correction
Page: 825
Published online: 11 Aug 2021
CitationforCorrection | Full Text | PDF (99.8 KB) | EPUB
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